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Sample records for solution structures rationalize

  1. Choice of rational structural solution for smart innovative suspension structure

    Science.gov (United States)

    Goremikins, V.; Serdjuks, D.; Buka-Vaivade, K.; Pakrastins, L.

    2017-10-01

    Choice of the rational structural solution for smart innovative suspension structure was carried out. The prestressed cable trusses and cross-laminated timber panels were considered as the main load bearing members for the smart innovative suspension structure. The FEM model, which enables to predict behaviours of the structure, was developed in the programme ANSYS v12. Structural solutions that are differed by the lattice configuration of the cable truss and placement of cross-laminated timber panels were considered. The variant of the cable truss with the vertical suspenders and chords joined in the middle of the span was chosen as the best one. It was shown, that placement of cross-laminated timber panels by the bottom chord of the prestressed cable truss enables to decrease materials consumption by 16.7% in comparison with the variant, where the panels are placed by the top chord. It was stated, that the materials consumption decrease by 17.3% in the case, when common work of the prestressed cable trusses and cross-laminated timber panels is taken into account. The cross-laminated timber panels are working in the both directions. Physical model of the structure with the span equal to 2 m was developed for checking of numerically obtained results.

  2. Rational Solutions and Lump Solutions of the Potential YTSF Equation

    Science.gov (United States)

    Sun, Hong-Qian; Chen, Ai-Hua

    2017-07-01

    By using of the bilinear form, rational solutions and lump solutions of the potential Yu-Toda-Sasa-Fukuyama (YTSF) equation are derived. Dynamics of the fundamental lump solution, n1-order lump solutions, and N-lump solutions are studied for some special cases. We also find some interaction behaviours of solitary waves and one lump of rational solutions.

  3. Special polynomials associated with rational solutions of some hierarchies

    International Nuclear Information System (INIS)

    Kudryashov, Nikolai A.

    2009-01-01

    New special polynomials associated with rational solutions of the Painleve hierarchies are introduced. The Hirota relations for these special polynomials are found. Differential-difference hierarchies to find special polynomials are presented. These formulae allow us to search special polynomials associated with the hierarchies. It is shown that rational solutions of the Caudrey-Dodd-Gibbon, the Kaup-Kupershmidt and the modified hierarchy for these ones can be obtained using new special polynomials.

  4. Rational Solutions to the ABS List: Transformation Approach

    Science.gov (United States)

    Zhang, Danda; Zhang, Da-Jun

    2017-10-01

    In the paper we derive rational solutions for the lattice potential modified Korteweg-de Vries equation, and Q2, Q1(δ), H3(δ), H2 and H1 in the Adler-Bobenko-Suris list. Bäcklund transformations between these lattice equations are used. All these rational solutions are related to a unified τ function in Casoratian form which obeys a bilinear superposition formula.

  5. Rational solutions to the KPI equation and multi rogue waves

    Science.gov (United States)

    Gaillard, Pierre

    2016-04-01

    We construct here rational solutions to the Kadomtsev-Petviashvili equation (KPI) as a quotient of two polynomials in x, y and t depending on several real parameters. This method provides an infinite hierarchy of rational solutions written in terms of polynomials of degrees 2 N(N + 1) in x, y and t depending on 2 N - 2 real parameters for each positive integer N. We give explicit expressions of the solutions in the simplest cases N = 1 and N = 2 and we study the patterns of their modulus in the (x , y) plane for different values of time t and parameters.

  6. Rational Solutions of the Painlevé-II Equation Revisited

    Science.gov (United States)

    Miller, Peter D.; Sheng, Yue

    2017-08-01

    The rational solutions of the Painlevé-II equation appear in several applications and are known to have many remarkable algebraic and analytic properties. They also have several different representations, useful in different ways for establishing these properties. In particular, Riemann-Hilbert representations have proven to be useful for extracting the asymptotic behavior of the rational solutions in the limit of large degree (equivalently the large-parameter limit). We review the elementary properties of the rational Painlevé-II functions, and then we describe three different Riemann-Hilbert representations of them that have appeared in the literature: a representation by means of the isomonodromy theory of the Flaschka-Newell Lax pair, a second representation by means of the isomonodromy theory of the Jimbo-Miwa Lax pair, and a third representation found by Bertola and Bothner related to pseudo-orthogonal polynomials. We prove that the Flaschka-Newell and Bertola-Bothner Riemann-Hilbert representations of the rational Painlevé-II functions are explicitly connected to each other. Finally, we review recent results describing the asymptotic behavior of the rational Painlevé-II functions obtained from these Riemann-Hilbert representations by means of the steepest descent method.

  7. Rational approximations to solutions of linear differential equations.

    Science.gov (United States)

    Chudnovsky, D V; Chudnovsky, G V

    1983-08-01

    Rational approximations of Padé and Padé type to solutions of differential equations are considered. One of the main results is a theorem stating that a simultaneous approximation to arbitrary solutions of linear differential equations over C(x) cannot be "better" than trivial ones implied by the Dirichlet box principle. This constitutes, in particular, the solution in the linear case of Kolchin's problem that the "Roth's theorem" holds for arbitrary solutions of algebraic differential equations. Complete effective proofs for several valuations are presented based on the Wronskian methods and graded subrings of Picard-Vessiot extensions.

  8. To the rationalization of the constructive solutions of the bridge supports

    Directory of Open Access Journals (Sweden)

    Petrova Olena

    2017-01-01

    Full Text Available Reduction of material consumption and labor intensity of building structures is a topical task for both theory and practice of building production. Today there are many ways to achieve proper economic effect while reconstruction or erection of building and structures. One of them is to rationalize well-known constructive solutions using as criteria the value of density of potential energy of deformation of structures. In this connection, the new constructive solution for short massive supports with outer reinforcement made of expanded metal sheet and frames (reinforcing rings which are used in construction of road and railway bridges and high-rise buildings is proposed in this paper. The theoretical approach for the definition of its rational parameters is given. Numerical analysis of the highlighted method is also carried out. As a result of study the increase in the bearing capacity in concrete pillars made in rational mesh clips with and without frames was obtained.

  9. Solution structure of the Equine Infectious Anemia Virus p9 protein: a rationalization of its different ALIX binding requirements compared to the analogous HIV-p6 protein

    Directory of Open Access Journals (Sweden)

    Henklein Peter

    2009-12-01

    Full Text Available Abstract Background The equine infection anemia virus (EIAV p9 Gag protein contains the late (L- domain required for efficient virus release of nascent virions from the cell membrane of infected cell. Results In the present study the p9 protein and N- and C-terminal fragments (residues 1-21 and 22-51, respectively were chemically synthesized and used for structural analyses. Circular dichroism and 1H-NMR spectroscopy provide the first molecular insight into the secondary structure and folding of this 51-amino acid protein under different solution conditions. Qualitative 1H-chemical shift and NOE data indicate that in a pure aqueous environment p9 favors an unstructured state. In its most structured state under hydrophobic conditions, p9 adopts a stable helical structure within the C-terminus. Quantitative NOE data further revealed that this α-helix extends from Ser-27 to Ser-48, while the N-terminal residues remain unstructured. The structural elements identified for p9 differ substantially from that of the functional homologous HIV-1 p6 protein. Conclusions These structural differences are discussed in the context of the different types of L-domains regulating distinct cellular pathways in virus budding. EIAV p9 mediates virus release by recruiting the ALG2-interacting protein X (ALIX via the YPDL-motif to the site of virus budding, the counterpart of the YPXnL-motif found in p6. However, p6 contains an additional PTAP L-domain that promotes HIV-1 release by binding to the tumor susceptibility gene 101 (Tsg101. The notion that structures found in p9 differ form that of p6 further support the idea that different mechanisms regulate binding of ALIX to primary versus secondary L-domains types.

  10. Elliptic equation rational expansion method and new exact travelling solutions for Whitham-Broer-Kaup equations

    International Nuclear Information System (INIS)

    Chen Yong; Wang Qi; Li Biao

    2005-01-01

    Based on a new general ansatz and a general subepuation, a new general algebraic method named elliptic equation rational expansion method is devised for constructing multiple travelling wave solutions in terms of rational special function for nonlinear evolution equations (NEEs). We apply the proposed method to solve Whitham-Broer-Kaup equation and explicitly construct a series of exact solutions which include rational form solitary wave solution, rational form triangular periodic wave solutions and rational wave solutions as special cases. In addition, the links among our proposed method with the method by Fan [Chaos, Solitons and Fractals 2004;20:609], are also clarified generally

  11. Rogue waves and rational solutions of a (3+1)-dimensional nonlinear evolution equation

    International Nuclear Information System (INIS)

    Zhaqilao,

    2013-01-01

    A simple symbolic computation approach for finding the rogue waves and rational solutions to the nonlinear evolution equation is proposed. It turns out that many rational solutions with real and complex forms of a (3+1)-dimensional nonlinear evolution equation are obtained. Some features of rogue waves and rational solutions are graphically discussed. -- Highlights: •A simple symbolic computation approach for finding the rational solutions to the NEE is proposed. •Some rogue waves and rational solutions with real and complex forms of a (3+1)-D NEE are obtained. •Some features of rogue waves are graphically discussed

  12. Rogue waves and rational solutions of a (3+1)-dimensional nonlinear evolution equation

    Energy Technology Data Exchange (ETDEWEB)

    Zhaqilao,, E-mail: zhaqilao@imnu.edu.cn

    2013-12-06

    A simple symbolic computation approach for finding the rogue waves and rational solutions to the nonlinear evolution equation is proposed. It turns out that many rational solutions with real and complex forms of a (3+1)-dimensional nonlinear evolution equation are obtained. Some features of rogue waves and rational solutions are graphically discussed. -- Highlights: •A simple symbolic computation approach for finding the rational solutions to the NEE is proposed. •Some rogue waves and rational solutions with real and complex forms of a (3+1)-D NEE are obtained. •Some features of rogue waves are graphically discussed.

  13. Rational Solutions for Challenges of the New Mellennium

    Energy Technology Data Exchange (ETDEWEB)

    Gover, J.; Guray, P.G.

    1998-08-01

    We have reviewed ten major public problems challenging our Nation as it enters the new millennium. These are defense, healthcare costs, education, aging population, energy and environment, crime, low productivity growth services, income distribution, regulations, and infrastructure. These problems share several features. First, each is so large, if it were soIved; it would have major impact on the U.S. economy. Second, each is resident in a socioeconomic system containing non-linear feedback loops and an adaptive human element. Third, each can only be solved by our political system, yet these problems are not responsive to piecemeal problem solving, the approach traditionally used by policy makers. However, unless each problem is addressed in the context of the system in which it resides, the solution maybe worse than the problem. Our political system is immersed in reams of disconnected, unintelligible information skewed by various special interests to suggest policies favoring their particular needs. Help is needed, if rational solutions that serve public interests are to be forged for these ten probIems, The simulation and modeIing tools of physical scientists, engineers, economists, social scientists, public policy experts, and others, bolstered by the recent explosive growth in massively parallel computing power, must be blended together to synthesize models of the complex systems in which these problems are resident. These models must simulate the seemingly chaotic human element inherent in these systems and support policymakers in making informed decKlons about the future. We propose altering the policy development process by incorporating more modeling, simulation and analysis to bring about a revolution in policy making that takes advantage of the revolution in engineering emerging from simulation and modeling. While we recommend major research efforts to address each of these problems, we also observe these to be very complex, highly interdependent, multi

  14. Rational solutions to two- and one-dimensional multicomponent Yajima–Oikawa systems

    International Nuclear Information System (INIS)

    Chen, Junchao; Chen, Yong; Feng, Bao-Feng; Maruno, Ken-ichi

    2015-01-01

    Exact explicit rational solutions of two- and one-dimensional multicomponent Yajima–Oikawa (YO) systems, which contain multi-short-wave components and single long-wave one, are presented by using the bilinear method. For two-dimensional system, the fundamental rational solution first describes the localized lumps, which have three different patterns: bright, intermediate and dark states. Then, rogue waves can be obtained under certain parameter conditions and their behaviors are also classified to above three patterns with different definition. It is shown that the simplest (fundamental) rogue waves are line localized waves which arise from the constant background with a line profile and then disappear into the constant background again. In particular, two-dimensional intermediate and dark counterparts of rogue wave are found with the different parameter requirements. We demonstrate that multirogue waves describe the interaction of several fundamental rogue waves, in which interesting curvy wave patterns appear in the intermediate times. Different curvy wave patterns form in the interaction of different types fundamental rogue waves. Higher-order rogue waves exhibit the dynamic behaviors that the wave structures start from lump and then retreat back to it, and this transient wave possesses the patterns such as parabolas. Furthermore, different states of higher-order rogue wave result in completely distinguishing lumps and parabolas. Moreover, one-dimensional rogue wave solutions with three states are constructed through the further reduction. Specifically, higher-order rogue wave in one-dimensional case is derived under the parameter constraints. - Highlights: • Exact explicit rational solutions of two-and one-dimensional multicomponent Yajima–Oikawa systems. • Two-dimensional rogue wave contains three different patterns: bright, intermediate and dark states. • Multi- and higher-order rogue waves exhibit distinct dynamic behaviors in two-dimensional case

  15. New and More General Rational Formal Solutions to (2+1)-Dimensional Toda System

    International Nuclear Information System (INIS)

    Bai Chenglin

    2007-01-01

    With the aid of computerized symbolic computation and Riccati equation rational expansion approach, some new and more general rational formal solutions to (2+1)-dimensional Toda system are obtained. The method used here can also be applied to solve other nonlinear differential-difference equation or equations.

  16. New Families of Rational Form Solitary Wave Solutions to (2+1)-Dimensional Broer-Kaup-Kupershmidt System

    International Nuclear Information System (INIS)

    Wang Qi; Li Biao; Zhang Hongqing; Chen Yong

    2005-01-01

    Taking the (2+1)-dimensional Broer-Kaup-Kupershmidt system as a simple example, some families of rational form solitary wave solutions, triangular periodic wave solutions, and rational wave solutions are constructed by using the Riccati equation rational expansion method presented by us. The method can also be applied to solve more nonlinear partial differential equation or equations.

  17. Guest-responsive structural adaptation of a rationally-designed ...

    Indian Academy of Sciences (India)

    adaptability of the TB core to undergo subtle structural changes in response to the guest that is included. The structural ... we report the design, synthesis and inclusion behaviour of a novel ..... Based on a rational design, we have shown from ...

  18. Structural Consistency, Consistency, and Sequential Rationality.

    OpenAIRE

    Kreps, David M; Ramey, Garey

    1987-01-01

    Sequential equilibria comprise consistent beliefs and a sequentially ra tional strategy profile. Consistent beliefs are limits of Bayes ratio nal beliefs for sequences of strategies that approach the equilibrium strategy. Beliefs are structurally consistent if they are rationaliz ed by some single conjecture concerning opponents' strategies. Consis tent beliefs are not necessarily structurally consistent, notwithstan ding a claim by Kreps and Robert Wilson (1982). Moreover, the spirit of stru...

  19. A rational evaluation of structural design loads

    International Nuclear Information System (INIS)

    Tasaka, S.

    1993-01-01

    The reliability-based seismic design of structures is a design method ensuring that the structural seismic capacity is not less than the maximum seismic load or load effect for a prescribed value of the reliability index, wherein the design reference period, n, is used to specify the n-year maximum load. In the conventional Load and Resistance Factor Design (LRFD) method the design load is commonly determined on the basis of the n-year maximum the probability distribution of which may be given in some different ways. However, in contrast with the structural capacity the n-year maximum load usually involves much larger variabilities. The effort to decrease the variability would, hence, be effective for the purpose of avoiding nuclear power plant (NPP) structures having unnecessarily large capacities. A possible way to do this is to consider the joint probability distribution of the n-year 1st and 2nd maxima of the seismic load derived from the formula of extreme order statistics. Since the reliability index is conventionally associated with the n-year 1st maximum, the conditional probability distribution rather than the joint one of the n-year 1st maximum given a value of the n-year 2nd one will be considered. Three conditional extreme value distributions, which correspond to the usual extreme value distributions of Types I, II and III, and their statistical moments up to the second order are presented. Within the framework of the first-order second moment method, the conditional statistical moments are utilized to calculate the reliability index as well as the design value of the seismic load. The seismic load considered herein is represented by the peak ground acceleration (PGA) in n years. The present scheme is applied to evaluate the design PGA's at II sites in Japan where samples of the annual 1st and 2nd PGA's have been obtained by using historical seismic data. In this application the following two points are of our interest: (a) Define the reliability

  20. On the Solution of the Rational Matrix Equation

    Directory of Open Access Journals (Sweden)

    Faßbender Heike

    2007-01-01

    Full Text Available We study numerical methods for finding the maximal symmetric positive definite solution of the nonlinear matrix equation , where is symmetric positive definite and is nonsingular. Such equations arise for instance in the analysis of stationary Gaussian reciprocal processes over a finite interval. Its unique largest positive definite solution coincides with the unique positive definite solution of a related discrete-time algebraic Riccati equation (DARE. We discuss how to use the butterfly algorithm to solve the DARE. This approach is compared to several fixed-point and doubling-type iterative methods suggested in the literature.

  1. Huygens' Principle, Dirac Operators, and Rational Solutions of the AKNS Hierarchy

    International Nuclear Information System (INIS)

    Chalub, Fabio A. C. C.; Zubelli, Jorge P.

    2005-01-01

    We prove that rational solutions of the AKNS hierarchy of the form q=σ/τ and r=ρ/τ, where (σ,τ,ρ) are certain Schur functions, naturally yield Dirac operators of strict Huygens' type, i.e., the support of their fundamental solutions is the surface of the light-cone. This strengthens the connection between the theory of completely integrable systems and Huygens' principle by extending to the Dirac operators and the rational solutions of the AKNS hierarchy a classical result of Lagnese and Stellmacher concerning perturbations of wave operators

  2. Rogue waves, rational solutions, the patterns of their zeros and integral relations

    International Nuclear Information System (INIS)

    Ankiewicz, Adrian; Akhmediev, Nail; Clarkson, Peter A

    2010-01-01

    The focusing nonlinear Schroedinger equation, which describes generic nonlinear phenomena, including waves in the deep ocean and light pulses in optical fibres, supports a whole hierarchy of recently discovered rational solutions. We present recurrence relations for the hierarchy, the pattern of zeros for each solution and a set of integral relations which characterizes them. (fast track communication)

  3. Fundamental understanding and rational design of high energy structural microbatteries

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yuxing; Li, Qiuyan; Cartmell, Samuel; Li, Huidong; Mendoza, Sarah; Zhang, Ji-Guang; Deng, Zhiqun Daniel; Xiao, Jie

    2018-01-01

    Microbatteries play a critical role in determining the lifetime of downsized sensors, wearable devices and medical applications, etc. More often, structural batteries are required from the perspective of aesthetics and space utilization, which is however rarely explored. Herein, we discuss the fundamental issues associated with the rational design of practically usable high energy microbatteries. The tubular shape of the cell further allows the flexible integration of microelectronics. A functioning acoustic micro-transmitter continuously powered by this tubular battery has been successfully demonstrated. Multiple design features adopted to accommodate large mechanical stress during the rolling process are discussed providing new insights in designing the structural microbatteries for emerging technologies.

  4. On the solution of a rational matrix equation arising in G-networks

    NARCIS (Netherlands)

    B. Meini (Beatrice); T. Nesti (Tommaso)

    2017-01-01

    textabstractWe consider the problem of solving a rational matrix equation arising in the solution of G-networks. We propose and analyze two numerical methods: a fixed point iteration and the Newton–Raphson method. The fixed point iteration is shown to be globally convergent with linear convergence

  5. Rational solutions of the discrete time Toda lattice and the alternate discrete Painleve II equation

    International Nuclear Information System (INIS)

    Common, Alan K; Hone, Andrew N W

    2008-01-01

    The Yablonskii-Vorob'ev polynomials y n (t), which are defined by a second-order bilinear differential-difference equation, provide rational solutions of the Toda lattice. They are also polynomial tau-functions for the rational solutions of the second Painleve equation (P II ). Here we define two-variable polynomials Y n (t, h) on a lattice with spacing h, by considering rational solutions of the discrete time Toda lattice as introduced by Suris. These polynomials are shown to have many properties that are analogous to those of the Yablonskii-Vorob'ev polynomials, to which they reduce when h = 0. They also provide rational solutions for a particular discretization of P II , namely the so-called alternate discrete P II , and this connection leads to an expression in terms of the Umemura polynomials for the third Painleve equation (P III ). It is shown that the Baecklund transformation for the alternate discrete Painleve equation is a symplectic map, and the shift in time is also symplectic. Finally we present a Lax pair for the alternate discrete P II , which recovers Jimbo and Miwa's Lax pair for P II in the continuum limit h → 0

  6. Rational extension and Jacobi-type Xm solutions of a quantum nonlinear oscillator

    International Nuclear Information System (INIS)

    Schulze-Halberg, Axel; Roy, Barnana

    2013-01-01

    We construct a rational extension of a recently studied nonlinear quantum oscillator model. Our extended model is shown to retain exact solvability, admitting a discrete spectrum and corresponding closed-form solutions that are expressed through Jacobi-type X m exceptional orthogonal polynomials

  7. Rational extension and Jacobi-type X{sub m} solutions of a quantum nonlinear oscillator

    Energy Technology Data Exchange (ETDEWEB)

    Schulze-Halberg, Axel [Department of Mathematics and Actuarial Science and Department of Physics, Indiana University Northwest, 3400 Broadway, Gary, Indiana 46408 (United States); Roy, Barnana [Physics and Applied Mathematics Unit, Indian Statistical Institute, Kolkata 700108 (India)

    2013-12-15

    We construct a rational extension of a recently studied nonlinear quantum oscillator model. Our extended model is shown to retain exact solvability, admitting a discrete spectrum and corresponding closed-form solutions that are expressed through Jacobi-type X{sub m} exceptional orthogonal polynomials.

  8. SOCIAL CONSTRUCTIVISM AS A SOLUTION TO RATIONALITY IN POSTNONCLASSICAL EPISTEMOLOGY

    Directory of Open Access Journals (Sweden)

    O. V. Molokova

    2014-12-01

    Full Text Available The purpose. In this article the epistemology is investigated in such direction of social thought as social constructivism. The occurrence and popularity of a socially-constructivist paradigm was preceded by polemic between defenders of orientation of a science on the objectivity, positions adhering positivistically- universalistic and their opponents defending positions relativism. In the centre of discussion of scientific community there were such important problems for philosophy, as search for scientific true; objectivity of scientific knowledge and a relative autonomy of a science; relativization scientific knowledge. Methodology. Features of modern constructivism − in a special sight at knowledge, in a new foreshortening of its consideration when it represents itself as the tool of maintenance of ability to live of an organism as integrity (the individual, social group, a society. The outstanding characteristics of constructivism are the new foreshortening of consideration of possibilities of social knowledge − as constituting element of human experience of an everyday life. Scientific novelty. The important point is studying of how the scientific knowledge influences life of people, changes and structures life of the person. As the knowledge does not correspond any more with the objective world by a reflexion principle, loses sense and a question on its conformity of a reality that removes stubborn problems of true, reliability, objectivity. Conclusions. Social constructivism creates new possibilities for studying a problem of true and connected with it epistemological procedures of understanding, an explanation, interpretation, allows to look at the nature of human knowledge differently. In modern scientific researches the wide circulation is received by idea of designed character social and cultural the validity. This idea is supported with conclusions of variety of interdisciplinary approaches (the general theory of systems, the

  9. Structure-based, rational design of T cell receptors

    Directory of Open Access Journals (Sweden)

    Vincent eZoete

    2013-09-01

    Full Text Available Adoptive cell transfer using engineered T cells is emerging as a promising treatment for metastatic melanoma. Such an approach allows one to introduce TCR modifications that, while maintaining the specificity for the targeted antigen, can enhance the binding and kinetic parameters for the interaction pMHC. Using the well-characterized 2C TCR/SIYR/H-2K(b structure as a model system, we demonstrated that a binding free energy decomposition based on the MM-GBSA approach provides a detailed and reliable description of the TCR/pMHC interactions at the structural and thermodynamic levels. Starting from this result, we developed a new structure-based approach, to rationally design new TCR sequences, and applied it to the BC1 TCR targeting the HLA-A2 restricted NY-ESO-1157-165 cancer-testis epitope. 54% of the designed sequence replacements exhibited improved pMHC-binding as compared to the native TCR, with up to 150 fold increase in affinity, while preserving specificity. Genetically-engineered CD8+ T cells expressing these modified TCRs showed an improved functional activity compared to those expressing BC1 TCR. We measured maximum levels of activities for TCRs within the upper limit of natural affinity. Beyond the affinity threshold at KD < 1 μM we observed an attenuation in cellular function. We have also developed a homology modeling-based approach, TCRep 3D, to obtain accurate structural models of any TCR-pMHC complexes. We have complemented the approach with a simplified rigid method to predict the TCR orientation over pMHC. These methods potentially extend the use of our TCR engineering method to entire TCR repertoires for which no X-ray structure is available. We have also performed a steered molecular dynamics study of the unbinding of the TCR-pMHC complex to get a better understanding of how TCRs interact with pMHCs. This entire rational TCR design pipeline is now being used to produce rationally optimized TCRs for adoptive cell therapies of

  10. Fundamental understanding and rational design of high energy structural microbatteries

    International Nuclear Information System (INIS)

    Wang, Yuxing; Li, Qiuyan; Cartmell, Samuel; Li, Huidong; Mendoza, Sarah

    2017-01-01

    We present that microbatteries play a critical role in determining the lifetime of downsized sensors, wearable devices, medical applications, and animal acoustic telemetry transmitters among others. More often, structural batteries are required from the perspective of aesthetics and space utilization, which is however rarely explored. Herein, we discuss the fundamental issues associated with the rational design of practically usable high energy microbatteries. The tubular shape of the cell further allows the flexible integration of microelectronics. A functioning acoustic micro-transmitter continuously powered by this tubular battery has been successfully demonstrated. Finally, multiple design features adopted to accommodate large mechanical stress during the rolling process are discussed providing new insights in designing the structural microbatteries for emerging technologies.

  11. Computation of rational solutions for a first-order nonlinear differential equation

    Directory of Open Access Journals (Sweden)

    Djilali Behloul

    2011-09-01

    Full Text Available In this article, we study differential equations of the form $y'=sum A_i(xy^i/sum B_i(xy^i$ which can be elliptic, hyperbolic, parabolic, Riccati, or quasi-linear. We show how rational solutions can be computed in a systematic manner. Such results are most likely to find applications in the theory of limit cycles as indicated by Gine et al [4].

  12. Structure and dynamics of solutions

    CERN Document Server

    Ohtaki, H

    2013-01-01

    Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their pos

  13. On the rational alloying of structural chromium-nickel steels

    International Nuclear Information System (INIS)

    Astaf'ev, A.A.

    1982-01-01

    A study was made on the influence of chromium nickel, phosphorus on the critical brittleness temperature of Cr-Ni-Mo-V structural steels. It is shown that the critical brittleness temperature of these steels increases at chromium content more over than 2% and nickel content more than 2% in the result of carbide transformations during tempering. Increase of nickel content in Cr-Ni-Mo-V-steels strengthens the tendency to embrittlement during slow cooling, from tempering temperature owing to development of process of phosphorus grain-boundary segregation. Two mentioned mechanisms of embrittlement determine principles of rational steel alloying. The extreme dependence of the critical brittleness temperature on chromium and nickel content, which enables to choose the optimum composition of Cr-Ni-Mo-V-steels, was established

  14. The structure of a market containing boundedly rational firms

    Science.gov (United States)

    Ibrahim, Adyda; Zura, Nerda; Saaban, Azizan

    2017-11-01

    The structure of a market is determined by the number of active firms in it. Over time, this number is affected by the exit of existing firms, called incumbents, and entries of new firms, called entrant. In this paper, we considered a market governed by the Cobb-Douglas utility function such that the demand function is isoelastic. Each firm is assumed to produce a single homogenous product under a constant unit cost. Furthermore, firms are assumed to be boundedly rational in adjusting their outputs at each period. A firm is considered to exit the market if its output is negative. In this paper, the market is assumed to have zero barrier-to-entry. Therefore, the exiting firm can reenter the market if its output is positive again, and new firms can enter the market easily. Based on these assumptions and rules, a mathematical model was developed and numerical simulations were run using Matlab. By setting certain values for the parameters in the model, initial numerical simulations showed that in the long run, the number of firms that manages to survive the market varies between zero to 30. This initial result is consistent with the idea that a zero barrier-to-entry may produce a perfectly competitive market.

  15. A transformed rational function method and exact solutions to the 3+1 dimensional Jimbo-Miwa equation

    International Nuclear Information System (INIS)

    Ma Wenxiu; Lee, J.-H.

    2009-01-01

    A direct approach to exact solutions of nonlinear partial differential equations is proposed, by using rational function transformations. The new method provides a more systematical and convenient handling of the solution process of nonlinear equations, unifying the tanh-function type methods, the homogeneous balance method, the exp-function method, the mapping method, and the F-expansion type methods. Its key point is to search for rational solutions to variable-coefficient ordinary differential equations transformed from given partial differential equations. As an application, the construction problem of exact solutions to the 3+1 dimensional Jimbo-Miwa equation is treated, together with a Baecklund transformation.

  16. STRUCTURE RATIONALIZATION OF TANK CARS SUPPORT DEVICES FOR FLUIDS

    Directory of Open Access Journals (Sweden)

    M. V. Pavliuchenkov

    2014-01-01

    Full Text Available Purpose. Improvement of fluid tank cars structure due to development of new tank bracket support structures and their materials consumption decrease. Methodology. The investigations to search the optimal design of the support structure were conducted in order to solve such problem. At the first stage patent and bibliographic analysis of technical solutions was done, the advantages and disadvantages were revealed and new design options were proposed, the most efficient design was determined. The next step is objective function making for determining its optimal parameters, imposition of restrictions, acquisition of objective function approximation and restrictions in the form of polynomials. At the third stage numerical implementation of function optimization was proposed, optimal design parameters were determined with graphical method. Results methods have coincided. Findings. The most efficient design of support structure was determined; its optimum geometrical dimensions were described. Originality. The author provides the mathematical formulation of optimal design of tank car supports using the minimum materials consumption criteria. The graphic and numerical methods were used during the investigations. Practical value. The author proposed the finite-element models of tank car with different design execution of bracket support structures, which allow estimating the VAT of structure.

  17. The Rational Third-Kind Chebyshev Pseudospectral Method for the Solution of the Thomas-Fermi Equation over Infinite Interval

    Directory of Open Access Journals (Sweden)

    Majid Tavassoli Kajani

    2013-01-01

    Full Text Available We propose a pseudospectral method for solving the Thomas-Fermi equation which is a nonlinear ordinary differential equation on semi-infinite interval. This approach is based on the rational third-kind Chebyshev pseudospectral method that is indeed a combination of Tau and collocation methods. This method reduces the solution of this problem to the solution of a system of algebraic equations. Comparison with some numerical solutions shows that the present solution is highly accurate.

  18. Uniformly constructing combinatorial solutions, combining a rational function with hyperbolic or trigonometric functions, for the (2+1) dimensional Broer-Kaup-Kupershmidt equation

    International Nuclear Information System (INIS)

    Liu Qing; Wang Zihua

    2010-01-01

    According to two dependent rational solutions to a generalized Riccati equation together with the equation itself, a rational-exponent solution to a nonlinear partial differential equation can be constructed. By selecting different parameter values in the rational-exponent solution, many families of combinatorial solutions combined with a rational function such as hyperbolic functions or trigonometric functions, are rapidly derived. This method is applied to the Whitham-Broer-Kaup equation and a series of combinatorial solutions are obtained, showing that this method is a more concise and efficient approach and can uniformly construct many types of combined solutions to nonlinear partial differential equations.

  19. Evidence based medicine guidelines: a solution to rationing or politics disguised as science?

    Science.gov (United States)

    Saarni, S I; Gylling, H A

    2004-04-01

    "Evidence based medicine" (EBM) is often seen as a scientific tool for quality improvement, even though its application requires the combination of scientific facts with value judgments and the costing of different treatments. How this is done depends on whether we approach the problem from the perspective of individual patients, doctors, or public health administrators. Evidence based medicine exerts a fundamental influence on certain key aspects of medical professionalism. Since, when clinical practice guidelines are created, costs affect the content of EBM, EBM inevitably becomes a form of rationing and adopts a public health point of view. This challenges traditional professionalism in much the same way as managed care has done in the US. Here we chart some of these major philosophical issues and show why simple solutions cannot be found. The profession needs to pay more attention to different uses of EBM in order to preserve the good aspects of professionalism.

  20. Transition state structures in solution

    International Nuclear Information System (INIS)

    Bertran, J.; Lluch, J. M.; Gonzalez-Lafont, A.; Dillet, V.; Perez, V.

    1995-01-01

    In the present paper the location of transition state structures for reactions in solution has been studied. Continuum model calculations have been carried out on the Friedel-Crafts alkylation reaction and a proton transfer through a water molecule between two oxygen atoms in formic acid. In this model the separation between the chemical system and the solvent has been introduced. On the other hand, the discrete Monte Carlo methodology has also been used to simulate the solvent effect on dissociative electron transfer processes. In this model, the hypothesis of separability is not assumed. Finally, the validity of both approaches is discussed

  1. Symbolic computation of exact solutions expressible in rational formal hyperbolic and elliptic functions for nonlinear partial differential equations

    International Nuclear Information System (INIS)

    Wang Qi; Chen Yong

    2007-01-01

    With the aid of symbolic computation, some algorithms are presented for the rational expansion methods, which lead to closed-form solutions of nonlinear partial differential equations (PDEs). The new algorithms are given to find exact rational formal polynomial solutions of PDEs in terms of Jacobi elliptic functions, solutions of the Riccati equation and solutions of the generalized Riccati equation. They can be implemented in symbolic computation system Maple. As applications of the methods, we choose some nonlinear PDEs to illustrate the methods. As a result, we not only can successfully obtain the solutions found by most existing Jacobi elliptic function methods and Tanh-methods, but also find other new and more general solutions at the same time

  2. Structure of stable degeneration of K3 surfaces into pairs of rational elliptic surfaces

    OpenAIRE

    Kimura, Yusuke

    2018-01-01

    F-theory/heterotic duality is formulated in the stable degeneration limit of a K3 fibration on the F-theory side. In this note, we analyze the structure of the stable degeneration limit. We discuss whether stable degeneration exists for pairs of rational elliptic surfaces. We demonstrate that, when two rational elliptic surfaces have an identical complex structure, stable degeneration always exists. We provide an equation that systematically describes the stable degeneration of a K3 surface i...

  3. Approximate rational Jacobi elliptic function solutions of the fractional differential equations via the enhanced Adomian decomposition method

    International Nuclear Information System (INIS)

    Song Lina; Wang Weiguo

    2010-01-01

    In this Letter, an enhanced Adomian decomposition method which introduces the h-curve of the homotopy analysis method into the standard Adomian decomposition method is proposed. Some examples prove that this method can derive successfully approximate rational Jacobi elliptic function solutions of the fractional differential equations.

  4. On Triple Product and Rational Solutions of Yang—Baxter Equation

    International Nuclear Information System (INIS)

    Zhang Chun-Hong; Jia Xiao-Yu; Li Min-Li; Wu Ke; Zhao Wei-Zhong

    2014-01-01

    The Yang—Baxter equation is reinvestigated in the framework of triple system. By requiring the rational R matrix of the Yang—Baxter equation satisfying the generalized Filippov condition, we derive a relation with respect to the rational R matrix. Moreover the case of the super Yang—Baxter equation is also investigated. (general)

  5. Rational parametrisation of normalised Stiefel manifolds, and explicit non-'t Hooft solutions of the Atiyah-Drinfeld-Hitchin-Manin instanton matrix equations for Sp(n)

    International Nuclear Information System (INIS)

    McCarthy, P.J.

    1981-01-01

    It is proved that normalised Stiefel manifolds admit a rational parametrisation which generalises Cayley's parametrisation of the unitary groups. Applying (the quaternionic case of) this parametrisation to the Atiyah-Drinfeld-Hitchin-Manin (ADHM) instanton matrix equations, large families of new explicit rational solutions emerge. In particular, new explicit non-'t Hooft solutions are presented. (orig.)

  6. Structure of stable degeneration of K3 surfaces into pairs of rational elliptic surfaces

    Science.gov (United States)

    Kimura, Yusuke

    2018-03-01

    F-theory/heterotic duality is formulated in the stable degeneration limit of a K3 fibration on the F-theory side. In this note, we analyze the structure of the stable degeneration limit. We discuss whether stable degeneration exists for pairs of rational elliptic surfaces. We demonstrate that, when two rational elliptic surfaces have an identical complex structure, stable degeneration always exists. We provide an equation that systematically describes the stable degeneration of a K3 surface into a pair of isomorphic rational elliptic surfaces. When two rational elliptic surfaces have different complex structures, whether their sum glued along a smooth fiber admits deformation to a K3 surface can be determined by studying the structure of the K3 lattice. We investigate the lattice theoretic condition to determine whether a deformation to a K3 surface exists for pairs of extremal rational elliptic surfaces. In addition, we discuss the configurations of singular fibers under stable degeneration. The sum of two isomorphic rational elliptic surfaces glued together admits a deformation to a K3 surface, the singular fibers of which are twice that of the rational elliptic surface. For special situations, singular fibers of the resulting K3 surface collide and they are enhanced to a fiber of another type. Some K3 surfaces become attractive in these situations. We determine the complex structures and the Weierstrass forms of these attractive K3 surfaces. We also deduce the gauge groups in F-theory compactifications on these attractive K3 surfaces times a K3. E 6, E 7, E 8, SU(5), and SO(10) gauge groups arise in these compactifications.

  7. On Rational Design of Double Hull Tanker Structures against Collision

    DEFF Research Database (Denmark)

    Paik, Jeom Kee; Chung, Jang Young; Choe, Ich Hung

    1999-01-01

    This paper is a summary of recent research and development in areas related to the design technology for double hull tanker structures against low energy collision, jointly undertaken by the Hyundai Heavy Industries, the American Bureau of Shipping, the Technical University of Denmark and the Pusan...... in the present study were (i) developing a framework for the collision design procedure for double hull tanker structures, (ii) experimental investigation of the structural crashworthiness of the collided vessels in collision or stranding, using double skinned structural models, (iii) validation of the special...... investigation of the energy absorption capability characteristics of a collided double hull VLCC side structure in collision, and (vi) development of a new modified Minorsky method for double hull tanker side structures. The tools developed and the results and insights obtained by the present study should...

  8. Traveling wave solutions to some nonlinear fractional partial differential equations through the rational (G′/G-expansion method

    Directory of Open Access Journals (Sweden)

    Tarikul Islam

    2018-03-01

    Full Text Available In this article, the analytical solutions to the space-time fractional foam drainage equation and the space-time fractional symmetric regularized long wave (SRLW equation are successfully examined by the recently established rational (G′/G-expansion method. The suggested equations are reduced into the nonlinear ordinary differential equations with the aid of the fractional complex transform. Consequently, the theories of the ordinary differential equations are implemented effectively. Three types closed form traveling wave solutions, such as hyperbolic function, trigonometric function and rational, are constructed by using the suggested method in the sense of conformable fractional derivative. The obtained solutions might be significant to analyze the depth and spacing of parallel subsurface drain and small-amplitude long wave on the surface of the water in a channel. It is observed that the performance of the rational (G′/G-expansion method is reliable and will be used to establish new general closed form solutions for any other NPDEs of fractional order.

  9. Lying to ourselves: rationality, critical reflexivity, and the moral order as 'structured agency'.

    Science.gov (United States)

    Goodman, Benny

    2016-07-01

    A report suggests that United States' army officers may engage in dishonest reporting regarding their compliance procedures. Similarly, nurses with espoused high ethical standards sometimes fail to live up to them and may do so while deceiving themselves about such practices. Reasons for lapses are complex. However, multitudinous managerial demands arising within 'technical and instrumental rationality' may impact on honest decision-making. This paper suggests that compliance processes, which operates within the social structural context of the technical and instrumental rationality manifest as 'managerialism', contributes to professional 'dishonesty' about lapses in care, sometimes through 'thoughtlessness'. The need to manage risk, measure, account, and control in order to deliver efficiency, effectiveness, and economy (technical rationality) thus has both unintended and dysfunctional consequences. Meeting compliance requirements may be mediated by factors such as the 'affect heuristic' and 'reflexive deliberations' as part of the 'structured agency' of nurses. It is the complexity of 'structured agency' which may explain why some nurses fail to respond to such things as sentinel events, a failure to recognize 'personal troubles' as 'public issues', a failure which to outsiders who expect rational and professional responses may seem inconceivable. There is a need to understand these processes so that nurses can critique the context in which they work and to move beyond either/or explanations of structure or agency for care failures, and professional dishonesty. © 2016 John Wiley & Sons Ltd.

  10. Dynamics of market structure driven by the degree of consumer’s rationality

    Science.gov (United States)

    Yanagita, Tatsuo; Onozaki, Tamotsu

    2010-03-01

    We study a simple model of market share dynamics with boundedly rational consumers and firms interacting with each other. As the number of consumers is large, we employ a statistical description to represent firms’ distribution of consumer share, which is characterized by a single parameter representing how rationally the mass of consumers pursue higher utility. As the boundedly rational firm does not know the shape of demand function it faces, it revises production and price so as to raise its profit with the aid of a simple reinforcement learning rule. Simulation results show that (1) three phases of market structure, i.e. the uniform share phase, the oligopolistic phase, and the monopolistic phase, appear depending upon how rational consumers are, and (2) in an oligopolistic phase, the market share distribution of firms follows Zipf’s law and the growth-rate distribution of firms follows Gibrat’s law, and (3) an oligopolistic phase is the best state of market in terms of consumers’ utility but brings the minimum profit to the firms because of severe competition based on the moderate rationality of consumers.

  11. Antiviral agents: structural basis of action and rational design.

    Science.gov (United States)

    Menéndez-Arias, Luis; Gago, Federico

    2013-01-01

    During the last 30 years, significant progress has been made in the development of novel antiviral drugs, mainly crystallizing in the establishment of potent antiretroviral therapies and the approval of drugs inhibiting hepatitis C virus replication. Although major targets of antiviral intervention involve intracellular processes required for the synthesis of viral proteins and nucleic acids, a number of inhibitors blocking virus assembly, budding, maturation, entry or uncoating act on virions or viral capsids. In this review, we focus on the drug discovery process while presenting the currently used methodologies to identify novel antiviral drugs by using a computer-based approach. We provide examples illustrating structure-based antiviral drug development, specifically neuraminidase inhibitors against influenza virus (e.g. oseltamivir and zanamivir) and human immunodeficiency virus type 1 protease inhibitors (i.e. the development of darunavir from early peptidomimetic compounds such as saquinavir). A number of drugs in preclinical development acting against picornaviruses, hepatitis B virus and human immunodeficiency virus and their mechanism of action are presented to show how viral capsids can be exploited as targets of antiviral therapy.

  12. Automated MAD and MIR structure solution

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Berendzen, Joel

    1999-01-01

    A fully automated procedure for solving MIR and MAD structures has been developed using a scoring scheme to convert the structure-solution process into an optimization problem. Obtaining an electron-density map from X-ray diffraction data can be difficult and time-consuming even after the data have been collected, largely because MIR and MAD structure determinations currently require many subjective evaluations of the qualities of trial heavy-atom partial structures before a correct heavy-atom solution is obtained. A set of criteria for evaluating the quality of heavy-atom partial solutions in macromolecular crystallography have been developed. These have allowed the conversion of the crystal structure-solution process into an optimization problem and have allowed its automation. The SOLVE software has been used to solve MAD data sets with as many as 52 selenium sites in the asymmetric unit. The automated structure-solution process developed is a major step towards the fully automated structure-determination, model-building and refinement procedure which is needed for genomic scale structure determinations

  13. Solution NMR structure determination of proteins revisited

    International Nuclear Information System (INIS)

    Billeter, Martin; Wagner, Gerhard; Wuethrich, Kurt

    2008-01-01

    This 'Perspective' bears on the present state of protein structure determination by NMR in solution. The focus is on a comparison of the infrastructure available for NMR structure determination when compared to protein crystal structure determination by X-ray diffraction. The main conclusion emerges that the unique potential of NMR to generate high resolution data also on dynamics, interactions and conformational equilibria has contributed to a lack of standard procedures for structure determination which would be readily amenable to improved efficiency by automation. To spark renewed discussion on the topic of NMR structure determination of proteins, procedural steps with high potential for improvement are identified

  14. Vertical structures in vibrated wormlike micellar solutions

    Science.gov (United States)

    Epstein, Tamir; Deegan, Robert

    2008-11-01

    Vertically vibrated shear thickening particulate suspensions can support a free-standing interfaces oriented parallel to gravity. We find that shear thickening worm-like micellar solutions also support such vertical interfaces. Above a threshold in acceleration, the solution spontaneously accumulates into a labyrinthine pattern characterized by a well-defined vertical edge. The formation of vertical structures is of interest because they are unique to shear-thickening fluids, and they indicate the existence of an unknown stress bearing mechanism.

  15. Study of an effective structural system with rational parameters based on main energy principles

    Directory of Open Access Journals (Sweden)

    Toporkova Katerina

    2017-01-01

    Full Text Available The effective architectural and construction system with rational parameters based on main energy principles applied to construction of buildings and constructions with a small-step and large-step frames, representing the metal frame of full factory production collected in spatial system on high-strength bolts and previously strained combined prestressed concrete slabs which formed without timbering is proposed in this paper. The main constructive and technological features of the proposed frame, which allows reducing construction period, increasing working efficiency, and reducing labor intensity by using factory-made materials, quick erection of all process elements through the use of highstrength bolts is considered. The advantages of this constructive system in comparison with alternative systems are shown. The basic concepts of "rational decisions" to the design, namely, the objective of the optimal management of the structure parameters, which can not only improve its basic performance indicators, but also, and most importantly, improve operational reliability, is presented.

  16. On the Solution of the Rational Matrix Equation X=Q+LX−1LT

    Directory of Open Access Journals (Sweden)

    Heike Faßbender

    2007-01-01

    Full Text Available We study numerical methods for finding the maximal symmetric positive definite solution of the nonlinear matrix equation X=Q+LX−1LT, where Q is symmetric positive definite and L is nonsingular. Such equations arise for instance in the analysis of stationary Gaussian reciprocal processes over a finite interval. Its unique largest positive definite solution coincides with the unique positive definite solution of a related discrete-time algebraic Riccati equation (DARE. We discuss how to use the butterfly SZ algorithm to solve the DARE. This approach is compared to several fixed-point and doubling-type iterative methods suggested in the literature.

  17. Perceived rationality, morality, and power of social choice as a function of interdependence structure and social value orientation

    NARCIS (Netherlands)

    Joireman, J.A.; Kuhlman, D.M.; van Lange, P.A.M.; Doi, T.; Shelley, G.P.

    2003-01-01

    The present study examines how individuals with different social value orientations (i.e. prosocial, individualistic, and competitive) construe the rationality, morality, and power of choices in four distinct interdependence structures which systematically differ in the motives that could underlie

  18. Adolescent rationality.

    Science.gov (United States)

    Moshman, David

    2013-01-01

    Adolescents are commonly seen as irrational, a position supported to varying degrees by many developmentalists, who often appeal to recent research on adolescent brains. Careful review of relevant evidence, however, shows that (1) adults are less rational than is generally assumed, (2) adolescents (and adults) are categorically different from children with respect to the attainment of advanced levels of rationality and psychological functioning, and (3) adolescents and adults do not differ categorically from each other with respect to any rational competencies, irrational tendencies, brain structures, or neurological functioning. Development often continues in adolescence and beyond but categorical claims about adolescents as distinct from adults cannot be justified. A review of U.S. Supreme Court decisions concerning intellectual freedom, reproductive freedom, and criminal responsibility shows ongoing ambivalence and confusion about the rationality of adolescents. Developmental theory and research suggest that adolescents should be conceptualized as young adults, not immature brains, with important implications for their roles, rights, and responsibilities.

  19. Rational Modular RNA Engineering Based on In Vivo Profiling of Structural Accessibility.

    Science.gov (United States)

    Leistra, Abigail N; Amador, Paul; Buvanendiran, Aishwarya; Moon-Walker, Alex; Contreras, Lydia M

    2017-12-15

    Bacterial small RNAs (sRNAs) have been established as powerful parts for controlling gene expression. However, development and application of engineered sRNAs has primarily focused on regulating novel synthetic targets. In this work, we demonstrate a rational modular RNA engineering approach that uses in vivo structural accessibility measurements to tune the regulatory activity of a multisubstrate sRNA for differential control of its native target network. Employing the CsrB global sRNA regulator as a model system, we use published in vivo structural accessibility data to infer the contribution of its local structures (substructures) to function and select a subset for engineering. We then modularly recombine the selected substructures, differentially representing those of presumed high or low functional contribution, to build a library of 21 CsrB variants. Using fluorescent translational reporter assays, we demonstrate that the CsrB variants achieve a 5-fold gradient of control of well-characterized Csr network targets. Interestingly, results suggest that less conserved local structures within long, multisubstrate sRNAs may represent better targets for rational engineering than their well-conserved counterparts. Lastly, mapping the impact of sRNA variants on a signature Csr network phenotype indicates the potential of this approach for tuning the activity of global sRNA regulators in the context of metabolic engineering applications.

  20. Research on ration selection of mixed absorbent solution for membrane air-conditioning system

    International Nuclear Information System (INIS)

    Li, Xiu-Wei; Zhang, Xiao-Song; Wang, Fang; Zhao, Xiao; Zhang, Zhuo

    2015-01-01

    Highlights: • We derive models of the membrane air-conditioning system with mixed absorbents. • We make analysis on system COP, cost-effectiveness and economy. • The paper provides a new method for ideal absorbent selection. • The solutes concentration of 50% achieves the best cost-effectiveness and the economy. - Abstract: Absorption air-conditioning system is a good alternative to vapor compression system for developing low carbon society. To improve the performance of the traditional absorption system, the membrane air-conditioning system is configured and its COP can reach as high as 6. Mixed absorbents are potential for cost reduction of the membrane system while maintaining a high COP. On the purpose of finding ideal mixed absorbent groups, this paper makes analysis on COP, cost-effectiveness and economy of the membrane system with mixed LiBr–CaCl 2 absorbent solution. The models of the system have been developed for the analysis. The results show the COP is higher for the absorbent groups with lower concentration of the total solute and higher concentration ratio of LiBr. It also reveals when the total solutes concentration is about 50%, it achieves the best cost-effectiveness and the economy. The process of the analysis provides a useful method for mixed absorbents selection

  1. Negatons, positons, rational-like solutions and conservation laws of the Korteweg-de Vries equation with loss and non-uniformity terms

    International Nuclear Information System (INIS)

    Zhang Dajun; Chen Dengyuan

    2004-01-01

    Solitons, negatons, positons, rational-like solutions and mixed solutions of a non-isospectral equation, the Korteweg-de Vries equation with loss and non-uniformity terms, are obtained through the Wronskian technique. The non-isospectral characteristics of the motion behaviours of some solutions are described with some figures made by using Mathematica. We also derive an infinite number of conservation laws of the equation

  2. Modelling of rational economic proportions of the balance sheet structure of the petrochemical enterprises

    Directory of Open Access Journals (Sweden)

    G. S. Tsvetkova

    2016-01-01

    Full Text Available The paper provides the assessment of the balance sheet structure of rival companies of a petrochemical complex of the Russian Federation. J. Aubert-Kriye's method is chosen as a main methodical tool. Practical demonstration of the method is offered on the example of the enterprises of petrochemical business of PJSC “Sibur”, PJSC “Nizhnekamskneftekhim” and JSC “Sterlitamak Petrochemical Plant”. The analysis of balance sheets showed that the enterprises have elements of irrational structure. “Sibur” differs in a low share of owner’s equity and a high share of long-term liabilities. “Nizhnekamskneftekhim” is characterized by the high share of owner’s equity which use for the purposes of development of the company and it is more expensive in comparison with liabilities. “Sterlitamak Petrochemical Plant” has excessive values of liquidity rates that demonstrates accumulation of a money, their derivation in receivables. At the same time, processes of ongoing investment in upgrade of the equipment and expansion of capacities require cause necessity of support of a rational balance sheet structure of the enterprises of a petrochemical complex. On the example of “Nizhnekamskneftekhim” modeling of a rational balance sheet structure of the company is carried out. The sequence of calculations included performing diagnostics of structural distribution of current assets and sources of means; determination of structure of financial and active elements of the entity; establishment of permissible limit of change of basic proportions and ratios by criterion of solvency and financial stability. Modeling of structure of a liability and current assets on the basis of the J. Aubert-Kriye's method showed a possibility of improvement of economic indicators of “Nizhnekamskneftekhim”. Further determination of range of tolerance for elements of the liabilities and current assets will allow to provide balance of economic proportions and

  3. Selection of rational technical solutions in designing a robotized assembly complex

    International Nuclear Information System (INIS)

    Petrov, B.M.; Rasulbekov, R.I.

    1984-01-01

    One of the methods permitting a more objective approach to decision making in design is the method of ordered search which, in combination with the methods of expert estimate was used in designing the robotized assembly-finishing complex for automobile tires. The assembly-finishing complex consists of a number of functionally independent parts, i.e., modules provided with manipulators and mutually connected by a transport system with intermediate storage. The modified method of ordered search, examined in the present work, was therefore used for each module separately, and not for the complex as a whole. We will examine the main principles of our approach to the selection of design solutions for the example of a module for laying on the bottom-cushion cords

  4. Development of rational design technique for frame steel structure combining seismic resistance and economic performance

    International Nuclear Information System (INIS)

    Kato, Motoki; Morishita, Kunihiro; Shimono, Masaki; Chuman, Yasuharu; Okafuji, Takashi; Monaka, Toshiaki

    2015-01-01

    Anti-seismic designs have been applied to plant support steel frames for years. Today, a rational structure that further improves seismic resistance and ensures economic performance is required in response to an increase of seismic load on the assumption of predicted future massive earthquakes. For satisfying this requirement, a steel frame design method that combines a steel frame weight minimizing method, which enables economic design through simultaneous minimization of multiple steel frame materials, and a seismic response control design technology that improves seismic resistance has been established. Its application in the design of real structures has been promoted. This paper gives an overview of this design technology and presents design examples to which this design technology is applied. (author)

  5. Rationally designed turn promoting mutation in the amyloid-β peptide sequence stabilizes oligomers in solution.

    Directory of Open Access Journals (Sweden)

    Jayakumar Rajadas

    Full Text Available Enhanced production of a 42-residue beta amyloid peptide (Aβ(42 in affected parts of the brain has been suggested to be the main causative factor for the development of Alzheimer's Disease (AD. The severity of the disease depends not only on the amount of the peptide but also its conformational transition leading to the formation of oligomeric amyloid-derived diffusible ligands (ADDLs in the brain of AD patients. Despite being significant to the understanding of AD mechanism, no atomic-resolution structures are available for these species due to the evanescent nature of ADDLs that hinders most structural biophysical investigations. Based on our molecular modeling and computational studies, we have designed Met35Nle and G37p mutations in the Aβ(42 peptide (Aβ(42Nle35p37 that appear to organize Aβ(42 into stable oligomers. 2D NMR on the Aβ(42Nle35p37 peptide revealed the occurrence of two β-turns in the V24-N27 and V36-V39 stretches that could be the possible cause for the oligomer stability. We did not observe corresponding NOEs for the V24-N27 turn in the Aβ(21-43Nle35p37 fragment suggesting the need for the longer length amyloid peptide to form the stable oligomer promoting conformation. Because of the presence of two turns in the mutant peptide which were absent in solid state NMR structures for the fibrils, we propose, fibril formation might be hindered. The biophysical information obtained in this work could aid in the development of structural models for toxic oligomer formation that could facilitate the development of therapeutic approaches to AD.

  6. A new generalized exponential rational function method to find exact special solutions for the resonance nonlinear Schrödinger equation

    Science.gov (United States)

    Ghanbari, Behzad; Inc, Mustafa

    2018-04-01

    The present paper suggests a novel technique to acquire exact solutions of nonlinear partial differential equations. The main idea of the method is to generalize the exponential rational function method. In order to examine the ability of the method, we consider the resonant nonlinear Schrödinger equation (R-NLSE). Many variants of exact soliton solutions for the equation are derived by the proposed method. Physical interpretations of some obtained solutions is also included. One can easily conclude that the new proposed method is very efficient and finds the exact solutions of the equation in a relatively easy way.

  7. Automated Structure Solution with the PHENIX Suite

    Energy Technology Data Exchange (ETDEWEB)

    Zwart, Peter H.; Zwart, Peter H.; Afonine, Pavel; Grosse-Kunstleve, Ralf W.; Hung, Li-Wei; Ioerger, Tom R.; McCoy, A.J.; McKee, Eric; Moriarty, Nigel; Read, Randy J.; Sacchettini, James C.; Sauter, Nicholas K.; Storoni, L.C.; Terwilliger, Tomas C.; Adams, Paul D.

    2008-06-09

    Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution and good quality data. This achievement has been made possible by the development of new algorithms for structure determination, maximum-likelihood molecular replacement (PHASER), heavy-atom search (HySS), template and pattern-based automated model-building (RESOLVE, TEXTAL), automated macromolecular refinement (phenix.refine), and iterative model-building, density modification and refinement that can operate at moderate resolution (RESOLVE, AutoBuild). These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that have been built and made available to the community. The algorithms are tightly linked and made easily accessible to users through the PHENIX Wizards and the PHENIX GUI.

  8. Automated structure solution with the PHENIX suite

    Energy Technology Data Exchange (ETDEWEB)

    Terwilliger, Thomas C [Los Alamos National Laboratory; Zwart, Peter H [LBNL; Afonine, Pavel V [LBNL; Grosse - Kunstleve, Ralf W [LBNL

    2008-01-01

    Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution, and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution, and good quality data. This achievement has been made possible by the development of new algorithms for structure determination, maximum-likelihood molecular replacement (PHASER), heavy-atom search (HySS), template- and pattern-based automated model-building (RESOLVE, TEXTAL), automated macromolecular refinement (phenix. refine), and iterative model-building, density modification and refinement that can operate at moderate resolution (RESOLVE, AutoBuild). These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that have been built and made available to the community. The algorithms are tightly linked and made easily accessible to users through the PHENIX Wizards and the PHENIX GUI.

  9. Crystal Nucleation of Tolbutamide in Solution: Relationship to Solvent, Solute Conformation, and Solution Structure.

    Science.gov (United States)

    Zeglinski, Jacek; Kuhs, Manuel; Khamar, Dikshitkumar; Hegarty, Avril C; Devi, Renuka K; Rasmuson, Åke C

    2018-04-03

    The influence of the solvent in nucleation of tolbutamide, a medium-sized, flexible and polymorphic organic molecule, has been explored by measuring nucleation induction times, estimating solvent-solute interaction enthalpies using molecular modelling and calorimetric data, probing interactions and clustering with spectroscopy, and modelling solvent-dependence of molecular conformation in solution. The nucleation driving force required to reach the same induction time is strongly solvent-dependent, increasing in the order: acetonitrilenucleation difficulty is a function of the strength of solvent-solute interaction, with emphasis on the interaction with specific H-bonding polar sites of importance in the crystal structure. A clear exception from this rule is the most difficult nucleation in toluene despite the weakest solvent-solute interactions. However molecular dynamics modelling predicts that tolbutamide assumes an intramolecularly H-bonded conformation in toluene, substantially different from and more stable than the conformation in the crystal structure, and thus presenting an additional barrier to nucleation. This explains why nucleation in toluene is the most difficult and why the relatively higher propensity for aggregation of tolbutamide molecules in toluene solution, as observed with FTIR spectroscopy, does not translate into easier nucleation. Thus, our combined experimental and molecular modelling study suggests that the solvent can influence on the nucleation not only via differences in the desolvation but also through the influence on molecular conformation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Exuberance in China's renewable energy investment: Rationality, capital structure and implications with firm level evidence

    International Nuclear Information System (INIS)

    Zhang, Dayong; Cao, Hong; Zou, Peijiang

    2016-01-01

    The new century has witnessed phenomenal worldwide growth in renewable energy investments. China has been especially remarkable, surpassing both the US and the EU in 2013. Some recent facts, however, have raised the question of whether exuberant investment in China’s renewable energy sector is rational. This paper aims to contribute to the literature and to the debate in two ways. First, it tests the over-investment hypothesis based on the main stream finance methodology; second, it analyzes the role of capital structure in the performance of China's renewable energy firms. Empirical results show that overinvestment in the renewable energy sector exists. The problem is more significant in the biomass and wind sector. Capital structure is found to be more important to downstream firms, indicating that policy makers may provide support that enables these firms to finance their investments through corporate bonds, commercial credit, or long-terms debts. - Highlights: •We test the over-investment hypothesis of renewable energy firms in China. •The role of capital structure is also empirically investigated. •We find irrational investment and confirm the role of financing structure. •The results are sensitive to the main business sectors and industrial line.

  11. Structural study of concentrated micellar solutions

    International Nuclear Information System (INIS)

    Zemb, Thomas

    1985-01-01

    This research thesis reports the study of the structure of concentrated soap-water binary micelles with a comparison of measurements of light, neutrons and X-ray scattering, and the relaxation induced by paramagnetic ions adsorbed at the interface. In the first part, the author discusses the specific sensitivity ranges of different experimental techniques, outlines the resolution which can be obtained with scattering experiments, and proposes a critical analysis of results published in the relevant literature. In a second part, the author discusses the compared results of the application of various techniques (magnetic resonance, X-light and neutron scattering) on the two most used model systems: sodium octanoate and sodium dodecyl sulfate (SDS) in solution. Then, the author addresses the case of ternary systems: study of the influence of the presence of a co-surfactant on the structure, study of the effect of interfacial charge on the micellar structure, use of the same previous quantitative methods to study the disturbances brought to the structure due to the presence of reactants [fr

  12. Structural Basis for Escape of Human Astrovirus from Antibody Neutralization: Broad Implications for Rational Vaccine Design

    Energy Technology Data Exchange (ETDEWEB)

    Bogdanoff, Walter A.; Perez, Edmundo I.; López, Tomás; Arias, Carlos F.; DuBois, Rebecca M. (UNAM-Mexico); (UCSC)

    2017-10-25

    ABSTRACT

    Human astroviruses are recognized as a leading cause of viral diarrhea worldwide in children, immunocompromised patients, and the elderly. There are currently no vaccines available to prevent astrovirus infection; however, antibodies developed by healthy individuals during previous infection correlate with protection from reinfection, suggesting that an effective vaccine could be developed. In this study, we investigated the molecular mechanism by which several strains of human astrovirus serotype 2 (HAstV-2) are resistant to the potent HAstV-2-neutralizing monoclonal antibody PL-2 (MAb PL-2). Sequencing of the HAstV-2 capsid genes reveals mutations in the PL-2 epitope within the capsid's spike domain. To understand the molecular basis for resistance from MAb PL-2 neutralization, we determined the 1.35-Å-resolution crystal structure of the capsid spike from one of these HAstV-2 strains. Our structure reveals a dramatic conformational change in a loop within the PL-2 epitope due to a serine-to-proline mutation, locking the loop in a conformation that sterically blocks binding and neutralization by MAb PL-2. We show that mutation to serine permits loop flexibility and recovers MAb PL-2 binding. Importantly, we find that HAstV-2 capsid spike containing a serine in this loop is immunogenic and elicits antibodies that neutralize all HAstV-2 strains. Taken together, our results have broad implications for rational selection of vaccine strains that do not contain prolines in antigenic loops, so as to elicit antibodies against diverse loop conformations.

    IMPORTANCEHuman astroviruses (HAstVs) infect nearly every person in the world during childhood and cause diarrhea, vomiting, and fever. In this study, we investigated how several strains of HAstV are resistant to a virus-neutralizing monoclonal antibody. We determined the crystal structure of the capsid protein spike domain from one of these HAstV strains and found that

  13. Organoactinide chemistry: synthesis, structure, and solution dynamics

    International Nuclear Information System (INIS)

    Brennan, J.G.

    1985-12-01

    This thesis considers three aspects of organoactinide chemistry. In chapter one, a bidentate phosphine ligand was used to kinetically stabilize complexes of the type Cp 2 MX 2 . Ligand redistribution processes are present throughout the synthetic work, as has often been observed in uranium cyclopentadienyl chemistry. The effects of covalent M-L bonding on the solution and solid state properties of U(III) coordination complexes are considered. In particular, the nature of the more subtle interaction between the metal and the neutral ligand are examined. Using relative basicity data obtained in solution, and solid state structural data (and supplemented by gas phase photoelectron measurements), it is demonstrated that the more electron rich U(III) centers engage in significant U → L π-donation. Trivalent uranium is shown to be capable of acting either as a one- or two-electron reducing agent toward a wide variety of unsaturated organic and inorganic molecules, generating molecular classes unobtainable via traditional synthetic approaches, as well as offering an alternative synthetic approach to molecules accessible via metathesis reactions. Ligand redistribution processes are again observed, but given the information concerning ligand lability, this reactivity pattern is applied to the synthesis of pure materials inaccessible from redox chemistry. 214 refs., 33 figs., 10 tabs

  14. Heterochiral Knottin Protein: Folding and Solution Structure.

    Science.gov (United States)

    Mong, Surin K; Cochran, Frank V; Yu, Hongtao; Graziano, Zachary; Lin, Yu-Shan; Cochran, Jennifer R; Pentelute, Bradley L

    2017-10-31

    Homochirality is a general feature of biological macromolecules, and Nature includes few examples of heterochiral proteins. Herein, we report on the design, chemical synthesis, and structural characterization of heterochiral proteins possessing loops of amino acids of chirality opposite to that of the rest of a protein scaffold. Using the protein Ecballium elaterium trypsin inhibitor II, we discover that selective β-alanine substitution favors the efficient folding of our heterochiral constructs. Solution nuclear magnetic resonance spectroscopy of one such heterochiral protein reveals a homogeneous global fold. Additionally, steered molecular dynamics simulation indicate β-alanine reduces the free energy required to fold the protein. We also find these heterochiral proteins to be more resistant to proteolysis than homochiral l-proteins. This work informs the design of heterochiral protein architectures containing stretches of both d- and l-amino acids.

  15. Tuning interionic interaction by rationally controlling solution pH for highly selective colorimetric sensing of arginine.

    Science.gov (United States)

    Qian, Qin; Hao, Jie; Ma, Wenjie; Yu, Ping; Mao, Lanqun

    2016-04-01

    Direct selective sensing of arginine in central nervous systems remains very essential to understanding of the molecular basis of some physiological events. This study presents the first demonstration on a simple yet effective method for arginine sensing with gold nanoparticles (Au-NPs) as the signal readout. The rationale for the method is based on the pH-dependent feature of the interionic interaction between cysteine and arginine. At pH 6.0, cysteine can only interact with arginine through the ion-pair interaction and such interaction can lead to the changes in both the solution color and UV-vis spectrum of the cysteine-protected Au-NPs upon the addition of arginine. These changes are further developed into an analytical strategy for effective sensing of arginine by rationally controlling the pH values of Au-NP dispersions with the ratio of the absorbance at 650 nm (A 650) to that at 520 nm (A 520) (A 650/A 520) as a parameter for analysis. The method is responsive to arginine without the interference from other species in the cerebral system; under the optimized conditions, the A 650/A 520 values are linear with the concentration of arginine within a concentration range from 0.80 to 64 μM, yet remain unchanged with the addition of other kinds of amino acids or the species in the central nervous system into the Au-NPs dispersion containing cysteine. The method demonstrated here is reliable and robust and could thus be used for detection of the increase of arginine in central nervous systems.

  16. Integrable couplings of relativistic Toda lattice systems in polynomial form and rational form, their hierarchies and bi-Hamiltonian structures

    Energy Technology Data Exchange (ETDEWEB)

    Xu Xixiang [College of Science, Shandong University of Science and Technology, Qingdao 266510 (China)], E-mail: xixiang_xu@yahoo.com.cn

    2009-10-02

    Integrable couplings of relativistic Toda lattice systems in polynomial form and rational form, and their hierarchies, are derived from a four-by-four discrete matrix eigenvalue problem. The bi-Hamiltonian structure for every integrable coupling in the two hierarchies obtained is established by means of the discrete variational identity. Ultimately, Liouvolle integrability of the obtained integrable couplings is demonstrated.

  17. Structural analysis of dihydrofolate reductases enables rationalization of antifolate binding affinities and suggests repurposing possibilities.

    Science.gov (United States)

    Bhosle, Amrisha; Chandra, Nagasuma

    2016-03-01

    Antifolates are competitive inhibitors of dihydrofolate reductase (DHFR), a conserved enzyme that is central to metabolism and widely targeted in pathogenic diseases, cancer and autoimmune disorders. Although most clinically used antifolates are known to be target specific, some display a fair degree of cross-reactivity with DHFRs from other species. A method that enables identification of determinants of affinity and specificity in target DHFRs from different species and provides guidelines for the design of antifolates is currently lacking. To address this, we first captured the potential druggable space of a DHFR in a substructure called the 'supersite' and classified supersites of DHFRs from 56 species into 16 'site-types' based on pairwise structural similarity. Analysis of supersites across these site-types revealed that DHFRs exhibit varying extents of dissimilarity at structurally equivalent positions in and around the binding site. We were able to explain the pattern of affinities towards chemically diverse antifolates exhibited by DHFRs of different site-types based on these structural differences. We then generated an antifolate-DHFR network by mapping known high-affinity antifolates to their respective supersites and used this to identify antifolates that can be repurposed based on similarity between supersites or antifolates. Thus, we identified 177 human-specific and 458 pathogen-specific antifolates, a large number of which are supported by available experimental data. Thus, in the light of the clinical importance of DHFR, we present a novel approach to identifying differences in the druggable space of DHFRs that can be utilized for rational design of antifolates. © 2016 Federation of European Biochemical Societies.

  18. An autonomous structural health monitoring solution

    Science.gov (United States)

    Featherston, Carol A.; Holford, Karen M.; Pullin, Rhys; Lees, Jonathan; Eaton, Mark; Pearson, Matthew

    2013-05-01

    Combining advanced sensor technologies, with optimised data acquisition and diagnostic and prognostic capability, structural health monitoring (SHM) systems provide real-time assessment of the integrity of bridges, buildings, aircraft, wind turbines, oil pipelines and ships, leading to improved safety and reliability and reduced inspection and maintenance costs. The implementation of power harvesting, using energy scavenged from ambient sources such as thermal gradients and sources of vibration in conjunction with wireless transmission enables truly autonomous systems, reducing the need for batteries and associated maintenance in often inaccessible locations, alongside bulky and expensive wiring looms. The design and implementation of such a system however presents numerous challenges. A suitable energy source or multiple sources capable of meeting the power requirements of the system, over the entire monitoring period, in a location close to the sensor must be identified. Efficient power management techniques must be used to condition the power and deliver it, as required, to enable appropriate measurements to be taken. Energy storage may be necessary, to match a continuously changing supply and demand for a range of different monitoring states including sleep, record and transmit. An appropriate monitoring technique, capable of detecting, locating and characterising damage and delivering reliable information, whilst minimising power consumption, must be selected. Finally a wireless protocol capable of transmitting the levels of information generated at the rate needed in the required operating environment must be chosen. This paper considers solutions to some of these challenges, and in particular examines SHM in the context of the aircraft environment.

  19. Structured morphological modeling as a framework for rational strain design of Streptomyces species

    NARCIS (Netherlands)

    Celler, K.; Picioreanu, C.; Van Loosdrecht, M.C.M.; Van Wezel, G.P.

    2012-01-01

    Successful application of a computational model for rational design of industrial Streptomyces exploitation requires a better understanding of the relationship between morphology—dictated by microbial growth, branching, fragmentation and adhesion—and product formation. Here we review the

  20. Micro-scale NMR Experiments for Monitoring the Optimization of Membrane Protein Solutions for Structural Biology.

    Science.gov (United States)

    Horst, Reto; Wüthrich, Kurt

    2015-07-20

    Reconstitution of integral membrane proteins (IMP) in aqueous solutions of detergent micelles has been extensively used in structural biology, using either X-ray crystallography or NMR in solution. Further progress could be achieved by establishing a rational basis for the selection of detergent and buffer conditions, since the stringent bottleneck that slows down the structural biology of IMPs is the preparation of diffracting crystals or concentrated solutions of stable isotope labeled IMPs. Here, we describe procedures to monitor the quality of aqueous solutions of [ 2 H, 15 N]-labeled IMPs reconstituted in detergent micelles. This approach has been developed for studies of β-barrel IMPs, where it was successfully applied for numerous NMR structure determinations, and it has also been adapted for use with α-helical IMPs, in particular GPCRs, in guiding crystallization trials and optimizing samples for NMR studies (Horst et al ., 2013). 2D [ 15 N, 1 H]-correlation maps are used as "fingerprints" to assess the foldedness of the IMP in solution. For promising samples, these "inexpensive" data are then supplemented with measurements of the translational and rotational diffusion coefficients, which give information on the shape and size of the IMP/detergent mixed micelles. Using microcoil equipment for these NMR experiments enables data collection with only micrograms of protein and detergent. This makes serial screens of variable solution conditions viable, enabling the optimization of parameters such as the detergent concentration, sample temperature, pH and the composition of the buffer.

  1. On the classification of plane graphs representing structurally stable rational Newton flows

    NARCIS (Netherlands)

    Jongen, H.Th.; Jonker, P.; Twilt, F.

    1991-01-01

    We study certain plane graphs, called Newton graphs, representing a special class of dynamical systems which are closely related to Newton's iteration method for finding zeros of (rational) functions defined on the complex plane. These Newton graphs are defined in terms of nonvanishing angles

  2. NMR studies of DNA structures in solution

    International Nuclear Information System (INIS)

    Rinkel, L.J.

    1987-01-01

    This thesis describes the conformational analysis of some polynucleotides in aqueous solution. A new graphical method is presented as an aid in the pseudorotational analysis of the sugar rings in DNA by means of sums of proton-proton coupling constants. (Auth.)

  3. Structuring of polymer solutions upon solvent evaporation

    NARCIS (Netherlands)

    Schaefer, C.; van der Schoot, P.|info:eu-repo/dai/nl/102140618; Michels, J. J.

    2015-01-01

    The morphology of solution-cast, phase-separated polymers becomes finer with increasing solvent evaporation rate. We address this observation theoretically for a model polymer where demixing is induced by steady solvent evaporation. In contrast to what is the case for a classical, thermal quench

  4. A study on the structure of thorium salt solutions

    International Nuclear Information System (INIS)

    Magini, M.; Cabrini, A.; Di Bartolomeo, A.

    1975-01-01

    The structure of highly hydrolyzed thorium salt solutions has been investigated by large and small angle X-ray scattering techniques. The diffraction data obtained with large angle measurements show the presence in solution of microcrystalline particles with the thorium oxide structure. Particles larger than those were discovered by small angle measurements. A possible shape of these colloidal particles has been discussed

  5. Structure of water and the thermodynamics of aqueous solutions

    Energy Technology Data Exchange (ETDEWEB)

    Nemethy, G.

    1970-10-26

    This report represents the summary of a series of lectures held at the Istituto Superiore di Sanita, Laboratori di Fisica, from 18 September to 26 October 1970. The topics discussed were: Intermolecular forces, the individual water molecule and the hydrogen bond, the structures of the solid phases of water, experimental information on the strucuture of liquid water, theoretical models of water structure, experimental properties and theoretical models of aqueous solutions of nonpolar solutes, polar solutes, and electrolytes, the conformational stability of biological macromolecules.

  6. Analytic structure of solutions to multiconfiguration equations

    Energy Technology Data Exchange (ETDEWEB)

    Fournais, Soeren [Department of Mathematical Sciences, University of Aarhus, Ny Munkegade, Building 1530, DK-8000 Arhus C (Denmark); Hoffmann-Ostenhof, Maria [Fakultaet fuer Mathematik, Universitaet Wien, Nordbergstrasse 15, A-1090 Vienna (Austria); Hoffmann-Ostenhof, Thomas [Institut fuer Theoretische Chemie, Waehringerstrasse 17, Universitaet Wien, A-1090 Vienna (Austria); Soerensen, Thomas Oestergaard [Department of Mathematics, Imperial College London, Huxley Building, 180 Queen' s Gate, London SW7 2AZ (United Kingdom)], E-mail: fournais@imf.au.dk, E-mail: Maria.Hoffmann-Ostenhof@univie.ac.at, E-mail: thoffman@esi.ac.at, E-mail: t.sorensen@imperial.ac.uk

    2009-08-07

    We study the regularity at the positions of the (fixed) nuclei of solutions to (non-relativistic) multiconfiguration equations (including Hartree-Fock) of Coulomb systems. We prove the following: let {l_brace}{psi}{sub 1}, ..., {psi}{sub M}{r_brace} be any solution to the rank-M multiconfiguration equations for a molecule with L fixed nuclei at R{sub 1},...,R{sub L} element of R{sup 3}. Then, for any j in {l_brace}1, ..., M{r_brace}, k in {l_brace}1, ..., L{r_brace}, there exists a neighborhood U{sub j,k} subset or equal R{sup 3} of R{sub k}, and functions {psi}{sup (1)}{sub j,k}, {psi}{sup (2)}{sub j,k}, real analytic in U{sub j,k}, such that {phi}{sub j}(x)={phi}{sub j,k}{sup (1)}(x)+|x-R{sub k}|{phi}{sub j,k}{sup (2)}(x), x element of U{sub j,k}. A similar result holds for the corresponding electron density. The proof uses the Kustaanheimo-Stiefel transformation, as applied in [9] to the study of the eigenfunctions of the Schroedinger operator of atoms and molecules near two-particle coalescence points.

  7. The Rationality/Emotional Defensiveness Scale--I. Internal structure and stability.

    Science.gov (United States)

    Swan, G E; Carmelli, D; Dame, A; Rosenman, R H; Spielberger, C D

    1991-01-01

    In a 10-year prospective study, Grossarth-Maticek and colleagues reported that the tendency to repress and/or deny emotions was strongly predictive of cancer mortality. The method used to assess repression/denial was modified recently by Spielberger to form the Rationality/Emotional Defensiveness (R/ED) Scale. The present study investigates the psychometric properties of the R/ED Scale in 1236 male (mean age = 71.8 yr) and 863 female (mean age = 68.5 yr) participants in a 27-year follow-up of the Western Collaborative Group Study. Analyses revealed high interitem consistency (Cronbach's alpha = 0.77 and 0.78 for men and women, respectively) and two independent and stable factors that we labeled 'Anti-emotionality' (27% of total variance) and 'Rationality' (21% of total variance). Excluding cancer subjects, significant gender differences were observed for individual items, total R/ED score, and the two subscales. Comparisons of the 159 male cancer patients and the 175 female cancer patients with the corresponding noncancer subjects suggest possible gender x cancer status and age x cancer status interactions. These results challenge Grossarth-Maticek's assertion that rationality/anti-emotionality is a unidimensional construct and indicate the need to take into account the effect of age and gender on the presence of these psychological constructs.

  8. Rational solitons in the parity-time-symmetric nonlocal nonlinear Schrödinger model

    International Nuclear Information System (INIS)

    Li Min; Xu Tao; Meng Dexin

    2016-01-01

    In this paper, via the generalized Darboux transformation, rational soliton solutions are derived for the parity-time-symmetric nonlocal nonlinear Schrödinger (NLS) model with the defocusing-type nonlinearity. We find that the first-order solution can exhibit the elastic interactions of rational antidark-antidark, dark-antidark, and antidark-dark soliton pairs on a continuous wave background, but there is no phase shift for the interacting solitons. Also, we discuss the degenerate case in which only one rational dark or antidark soliton survives. Moreover, we reveal that the second-order rational solution displays the interactions between two solitons with combined-peak-valley structures in the near-field regions, but each interacting soliton vanishes or evolves into a rational dark or antidark soliton as |z| → ∞. In addition, we numerically examine the stability of the first- and second-order rational soliton solutions. (author)

  9. Equilibrium and nonequilibrium solvation and solute electronic structure

    International Nuclear Information System (INIS)

    Kim, H.J.; Hynes, J.T.

    1990-01-01

    When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation non-equilibrium solvation. We outline a nonlinear Schroedinger equation approach to these issues

  10. The WITCH Model. Structure, Baseline, Solutions.

    Energy Technology Data Exchange (ETDEWEB)

    Bosetti, V.; Massetti, E.; Tavoni, M.

    2007-07-01

    WITCH - World Induced Technical Change Hybrid - is a regionally disaggregated hard link hybrid global model with a neoclassical optimal growth structure (top down) and an energy input detail (bottom up). The model endogenously accounts for technological change, both through learning curves affecting prices of new vintages of capital and through R and D investments. The model features the main economic and environmental policies in each world region as the outcome of a dynamic game. WITCH belongs to the class of Integrated Assessment Models as it possesses a climate module that feeds climate changes back into the economy. In this paper we provide a thorough discussion of the model structure and baseline projections. We report detailed information on the evolution of energy demand, technology and CO2 emissions. Finally, we explicitly quantifiy the role of free riding in determining the emissions scenarios. (auth)

  11. Rationalizing the photophysical properties of BODIPY laser dyes via aromaticity and electron-donor-based structural perturbations

    Energy Technology Data Exchange (ETDEWEB)

    Waddell, Paul G.; Liu, Xiaogang; Zhao, Teng; Cole, Jacqueline M.

    2015-05-01

    The absorption and fluorescence properties of six boron dipyrromethene (BODIPY) laser dyes with simple non-aromatic substituents are rationalized by relating them to observable structural perturbations within the molecules of the dyes. An empirical relationship involving the structure and the optical properties is derived using a combination of single-crystal X-ray diffraction data, quantum chemical calculations and electronic constants: i.e. the tendency of the pyrrole bond lengths towards aromaticity and the UV-vis absorption and fluorescence wavelengths correlating with the electron-donor properties of the substituents. The effect of molecular conformation on the solid-state optical properties of the dyes is also discussed. The findings in this study also demonstrate the usefulness and limitations of using crystal structure data to develop structure-property relationships in this class of optical materials, contributing to the growing effort to design optoelectronic materials with tunable properties via molecular engineering.

  12. Rational design of new materials using recombinant structural proteins: Current state and future challenges.

    Science.gov (United States)

    Sutherland, Tara D; Huson, Mickey G; Rapson, Trevor D

    2018-01-01

    Sequence-definable polymers are seen as a prerequisite for design of future materials, with many polymer scientists regarding such polymers as the holy grail of polymer science. Recombinant proteins are sequence-defined polymers. Proteins are dictated by DNA templates and therefore the sequence of amino acids in a protein is defined, and molecular biology provides tools that allow redesign of the DNA as required. Despite this advantage, proteins are underrepresented in materials science. In this publication we investigate the advantages and limitations of using proteins as templates for rational design of new materials. Crown Copyright © 2017. Published by Elsevier Inc. All rights reserved.

  13. Explaining the MoVO4- photoelectron spectrum: Rationalization of geometric and electronic structure.

    Science.gov (United States)

    Thompson, Lee M; Jarrold, Caroline C; Hratchian, Hrant P

    2017-03-14

    Attempts to reconcile simulated photoelectron spectra of MoVO 4 - clusters are complicated by the presence of very low energy barriers in the potential energy surfaces (PESs) of the lowest energy spin states and isomers. Transition state structures associated with the inversion of terminal oxygen ligands are found to lie below, or close to, the zero point energy of associated modes, which themselves are found to be of low frequency and thus likely to be significantly populated in the experimental characterization. Our simulations make use of Boltzmann averaging over low-energy coordinates and full mapping of the PES to obtain simulations in good agreement with experimental spectra. Furthermore, molecular orbital analysis of accessible final spin states reveals the existence of low energy two-electron transitions in which the final state is obtained from a finite excitation of an electron along with the main photodetachment event. Two-electron transitions are then used to justify the large difference in intensity between different bands present in the photoelectron spectrum. Owing to the general presence of terminal ligands in metal oxide clusters, this study identifies and proposes a solution to issues that are generally encountered when attempting to simulate transition metal cluster photoelectron spectroscopy.

  14. Structure-function discrepancy in Clostridium botulinum C3 toxin for its rational prioritization as a subunit vaccine.

    Science.gov (United States)

    Prathiviraj, R; Prisilla, A; Chellapandi, P

    2016-06-01

    Clostridium botulinum is anaerobic pathogenic bacterium causing food-born botulism in human and animals by producing botulinum neurotoxins A-H, C2, and C3 cytotoxins. Physiological group III strains (type C and D) of this bacterium are capable of producing C2 and C3 toxins in cattle and avian. Herein, we have revealed the structure-function disparity of C3 toxins from two different C. botulinum type C phage (CboC) and type D phage (CboD) to design avirulent toxins rationally. Structure-function discrepancy of the both toxins was computationally evaluated from their homology models based on the conservation in sequence-structure-function relationships upon covariation and point mutations. It has shown that 8 avirulent mutants were generated from CboC of 34 mutants while 27 avirulent mutants resulted from CboD mutants. No major changes were found in tertiary structure of these toxins; however, some structural variations appeared in the coiled and loop regions. Correlated mutation on the first residue would disorder or revolutionize the hydrogen bonding pattern of the coevolved pairs. It suggested that the residues coupling in the local structural environments were compensated with coevolved pairs so as to preserve a pseudocatalytic function in the avirulent mutants. Avirulent mutants of C3 toxins have shown a stable structure with a common blue print of folding process and also attained a near-native backrub ensemble. Thus, we concluded that selecting the site-directed mutagenesis sites are very important criteria for designing avirulent toxins, in development of rational subunit vaccines, to cattle and avian, but the vaccine specificity can be determined by the C3 toxins of C. botulinum harboring phages.

  15. Improving specific activity and thermostability of Escherichia coli phytase by structure-based rational design.

    Science.gov (United States)

    Wu, Tzu-Hui; Chen, Chun-Chi; Cheng, Ya-Shan; Ko, Tzu-Ping; Lin, Cheng-Yen; Lai, Hui-Lin; Huang, Ting-Yung; Liu, Je-Ruei; Guo, Rey-Ting

    2014-04-10

    Escherichia coli phytase (EcAppA) which hydrolyzes phytate has been widely applied in the feed industry, but the need to improve the enzyme activity and thermostability remains. Here, we conduct rational design with two strategies to enhance the EcAppA performance. First, residues near the substrate binding pocket of EcAppA were modified according to the consensus sequence of two highly active Citrobacter phytases. One out of the eleven mutants, V89T, exhibited 17.5% increase in catalytic activity, which might be a result of stabilized protein folding. Second, the EcAppA glycosylation pattern was modified in accordance with the Citrobacter phytases. An N-glycosylation motif near the substrate binding site was disrupted to remove spatial hindrance for phytate entry and product departure. The de-glycosylated mutants showed 9.6% increase in specific activity. On the other hand, the EcAppA mutants that adopt N-glycosylation motifs from CbAppA showed improved thermostability that three mutants carrying single N-glycosylation motif exhibited 5.6-9.5% residual activity after treatment at 80°C (1.8% for wild type). Furthermore, the mutant carrying all three glycosylation motifs exhibited 27% residual activity. In conclusion, a successful rational design was performed to obtain several useful EcAppA mutants with better properties for further applications. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Pragmatics & rationality.

    OpenAIRE

    Allott, N. E.

    2007-01-01

    This thesis is about the reconciliation of realistic views of rationality with inferential-intentional theories of communication. Grice (1957 1975) argued that working out what a speaker meant by an utterance is a matter of inferring the speaker's intentions on the presumption that she is acting rationally. This is abductive inference: inference to the best explanation for the utterance. Thus an utterance both rationalises and causes the interpretation the hearer constructs. Human rationality...

  17. Hydrogen/deuterium substitution methods: understanding water structure in solution

    International Nuclear Information System (INIS)

    Soper, A.K.

    1993-01-01

    The hydrogen/deuterium substitution method has been used for different applications, such as the short range order between water molecules in a number of different environments (aqueous solutions of organic molecules), or to study the partial structure factors of water at high pressure and temperature. The absolute accuracy that can be obtained remains uncertain, but important qualitative information can be obtained on the local organization of water in aqueous solution. Some recent results with pure water, methanol and dimethyl sulphoxide (DMSO) solutions are presented. It is shown that the short range water structure is not greatly affected by most solutes except at high concentrations and when the solute species has its own distinctive interaction with water (such as a dissolved small ion). 3 figs., 14 refs

  18. Conceptual structure and the procedural affordances of rational numbers: relational reasoning with fractions and decimals.

    Science.gov (United States)

    DeWolf, Melissa; Bassok, Miriam; Holyoak, Keith J

    2015-02-01

    The standard number system includes several distinct types of notations, which differ conceptually and afford different procedures. Among notations for rational numbers, the bipartite format of fractions (a/b) enables them to represent 2-dimensional relations between sets of discrete (i.e., countable) elements (e.g., red marbles/all marbles). In contrast, the format of decimals is inherently 1-dimensional, expressing a continuous-valued magnitude (i.e., proportion) but not a 2-dimensional relation between sets of countable elements. Experiment 1 showed that college students indeed view these 2-number notations as conceptually distinct. In a task that did not involve mathematical calculations, participants showed a strong preference to represent partitioned displays of discrete objects with fractions and partitioned displays of continuous masses with decimals. Experiment 2 provided evidence that people are better able to identify and evaluate ratio relationships using fractions than decimals, especially for discrete (or discretized) quantities. Experiments 3 and 4 found a similar pattern of performance for a more complex analogical reasoning task. When solving relational reasoning problems based on discrete or discretized quantities, fractions yielded greater accuracy than decimals; in contrast, when quantities were continuous, accuracy was lower for both symbolic notations. Whereas previous research has established that decimals are more effective than fractions in supporting magnitude comparisons, the present study reveals that fractions are relatively advantageous in supporting relational reasoning with discrete (or discretized) concepts. These findings provide an explanation for the effectiveness of natural frequency formats in supporting some types of reasoning, and have implications for teaching of rational numbers.

  19. Rational maps, monopoles and skyrmions

    International Nuclear Information System (INIS)

    Houghton, C.J.; Manton, N.S.

    1998-01-01

    We discuss the similarities between BPS monopoles and skyrmions, and point to an underlying connection in terms of rational maps between Riemann spheres. This involves the introduction of a new ansatz for Skyrme fields. We use this to construct good approximations to several known skyrmions, including all the minimal energy configurations up to baryon number nine, and some new solutions such as a baryon number seventeen Skyrme field with the truncated icosahedron structure of a buckyball. The new approach is also used to understand the low-lying vibrational modes of skyrmions, which are required for quantization. Along the way we discover an interesting Morse function on the space of rational maps which may be of use in understanding the Sen forms on the monopole moduli spaces. (orig.)

  20. Rapid structural analysis of nanomaterials in aqueous solutions

    Science.gov (United States)

    Ryuzaki, Sou; Tsutsui, Makusu; He, Yuhui; Yokota, Kazumichi; Arima, Akihide; Morikawa, Takanori; Taniguchi, Masateru; Kawai, Tomoji

    2017-04-01

    Rapid structural analysis of nanoscale matter in a liquid environment represents innovative technologies that reveal the identities and functions of biologically important molecules. However, there is currently no method with high spatio-temporal resolution that can scan individual particles in solutions to gain structural information. Here we report the development of a nanopore platform realizing quantitative structural analysis for suspended nanomaterials in solutions with a high z-axis and xy-plane spatial resolution of 35.8 ± 1.1 and 12 nm, respectively. We used a low thickness-to-diameter aspect ratio pore architecture for achieving cross sectional areas of analyte (i.e. tomograms). Combining this with multiphysics simulation methods to translate ionic current data into tomograms, we demonstrated rapid structural analysis of single polystyrene (Pst) beads and single dumbbell-like Pst beads in aqueous solutions.

  1. Capital Requirements and Credit Rationing

    OpenAIRE

    Itai Agur

    2010-01-01

    This paper analyzes the trade-off between financial stability and credit rationing that arises when increasing capital requirements. It extends the Stiglitz-Weiss model of credit rationing to allow for bank default. Bank capital structure then matters for lending incentives. With default and rationing endogenous, optimal capital requirements can be analyzed. Introducing bank financiers, the paper also shows that uninsured funding raises the sensitivity of rationing to capital requirements. In...

  2. Solution structure of LC4 transmembrane segment of CCR5.

    Directory of Open Access Journals (Sweden)

    Kazuhide Miyamoto

    Full Text Available CC-chemokine receptor 5 (CCR5 is a specific co-receptor allowing the entry of human immunodeficiency virus type 1 (HIV-1. The LC4 region in CCR5 is required for HIV-1 entry into the cells. In this study, the solution structure of LC4 in SDS micelles was elucidated by using standard 1H two-dimensional NMR spectroscopy, circular dichroism, and fluorescence quenching. The LC4 structure adopts two helical structures, whereas the C-terminal part remains unstructured. The positions in which LC4 binds to the HIV-1 inhibitory peptide LC5 were determined by docking calculations in addition to NMR data. The poses showed the importance of the hydrophobic interface of the assembled structures. The solution structure of LC4 elucidated in the present work provides a structural basis for further studies on the HIV-1 inhibitory function of the LC4 region.

  3. Solution structure of LC4 transmembrane segment of CCR5.

    Science.gov (United States)

    Miyamoto, Kazuhide; Togiya, Kayo

    2011-01-01

    CC-chemokine receptor 5 (CCR5) is a specific co-receptor allowing the entry of human immunodeficiency virus type 1 (HIV-1). The LC4 region in CCR5 is required for HIV-1 entry into the cells. In this study, the solution structure of LC4 in SDS micelles was elucidated by using standard 1H two-dimensional NMR spectroscopy, circular dichroism, and fluorescence quenching. The LC4 structure adopts two helical structures, whereas the C-terminal part remains unstructured. The positions in which LC4 binds to the HIV-1 inhibitory peptide LC5 were determined by docking calculations in addition to NMR data. The poses showed the importance of the hydrophobic interface of the assembled structures. The solution structure of LC4 elucidated in the present work provides a structural basis for further studies on the HIV-1 inhibitory function of the LC4 region.

  4. Effect of monohydric alcohols on structural properties of macromolecular solutions

    International Nuclear Information System (INIS)

    Giordano, R.; Wanderlingh, F.; Cordone, L.; Cupane, A.

    1983-01-01

    A report on the effects of monohydric alcohols on the thixotropic properties of a 1% (by weight) BSA solution is given. The presence of alcohols in the solution medium, even in a very small amount, weakens the structure responsible for the thixotropic properties: this effect increases with increasing alcohol concentration and alkyl group size. Indirect evidence relating the observed effects to the alteration, in the presence of alcohol, of protein-solvent hydrophobic interactions is also presented

  5. Rational and Safe Design of Concrete Transportation Structures for Size Effect and Multi-Decade Sustainability

    Science.gov (United States)

    2012-10-01

    The overall goal of this project was to improve the safety and sustainability in the design of large : prestressed concrete bridges and other transportation structures. The safety of large concrete : structures, including bridges, has been insufficie...

  6. Influence of container structures and content solutions on dispensing time of ophthalmic solutions

    Directory of Open Access Journals (Sweden)

    Keiji Yoshikawa

    2010-05-01

    Full Text Available Keiji Yoshikawa1, Hiroshi Yamada21Yoshikawa Eye Clinic, Tokyo, Japan; 2Santen Pharmaceutical Co., Ltd., Osaka, JapanPurpose: To investigate the influence of container structures and content solutions on the time of dispensing from eye dropper bottles.Methods: Eye dropper bottle models, solution models (filtrate water/surfactant solution and a dispensing time measuring apparatus were prepared to measure the dispensing time.Results: With filtrate water and pressure thrust load of 0.3 MPa, the dispensing time significantly increased from 1.1 ± 0.5 seconds to 4.6 ± 1.1 seconds depending on the decrease of inner aperture diameters from 0.4 mm to 0.2 mm (P < 0.0001. When using the bottle models with inner aperture diameters of 0.4 mm or larger, the dispensing time became constant. The dispensing time using surfactant solution showed the same tendency as above. When pressure thrust load was large (0.07 MPa, the solution flew out continuously with inner aperture diameters of 0.4 mm or larger and the dispensing time could not be measured. The inner aperture diameter most strongly explained the variation of the dispensing time in both the content solutions in the multiple linear regression analysis (filtrate water: 46%, R2 = 0.462, surfactant solution: 56%, R2 = 0.563.Conclusions: Among content solutions and container structures, the dispensing time was mostly influenced by the diameter of the inner aperture of bottles.Keywords: dispensing time, model eye dropper bottle, model ophthalmic solution, nozzle internal space volume, nozzle inner aperture diameter

  7. General analytical shakedown solution for structures with kinematic hardening materials

    Science.gov (United States)

    Guo, Baofeng; Zou, Zongyuan; Jin, Miao

    2016-09-01

    The effect of kinematic hardening behavior on the shakedown behaviors of structure has been investigated by performing shakedown analysis for some specific problems. The results obtained only show that the shakedown limit loads of structures with kinematic hardening model are larger than or equal to those with perfectly plastic model of the same initial yield stress. To further investigate the rules governing the different shakedown behaviors of kinematic hardening structures, the extended shakedown theorem for limited kinematic hardening is applied, the shakedown condition is then proposed, and a general analytical solution for the structural shakedown limit load is thus derived. The analytical shakedown limit loads for fully reversed cyclic loading and non-fully reversed cyclic loading are then given based on the general solution. The resulting analytical solution is applied to some specific problems: a hollow specimen subjected to tension and torsion, a flanged pipe subjected to pressure and axial force and a square plate with small central hole subjected to biaxial tension. The results obtained are compared with those in literatures, they are consistent with each other. Based on the resulting general analytical solution, rules governing the general effects of kinematic hardening behavior on the shakedown behavior of structure are clearly.

  8. Solution structure of leptospiral LigA4 Big domain

    Energy Technology Data Exchange (ETDEWEB)

    Mei, Song; Zhang, Jiahai [Hefei National Laboratory for Physical Sciences at Microscale, School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zhang, Xuecheng [School of Life Sciences, Anhui University, Hefei, Anhui 230039 (China); Tu, Xiaoming, E-mail: xmtu@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at Microscale, School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2015-11-13

    Pathogenic Leptospiraspecies express immunoglobulin-like proteins which serve as adhesins to bind to the extracellular matrices of host cells. Leptospiral immunoglobulin-like protein A (LigA), a surface exposed protein containing tandem repeats of bacterial immunoglobulin-like (Big) domains, has been proved to be involved in the interaction of pathogenic Leptospira with mammalian host. In this study, the solution structure of the fourth Big domain of LigA (LigA4 Big domain) from Leptospira interrogans was solved by nuclear magnetic resonance (NMR). The structure of LigA4 Big domain displays a similar bacterial immunoglobulin-like fold compared with other Big domains, implying some common structural aspects of Big domain family. On the other hand, it displays some structural characteristics significantly different from classic Ig-like domain. Furthermore, Stains-all assay and NMR chemical shift perturbation revealed the Ca{sup 2+} binding property of LigA4 Big domain. - Highlights: • Determining the solution structure of a bacterial immunoglobulin-like domain from a surface protein of Leptospira. • The solution structure shows some structural characteristics significantly different from the classic Ig-like domains. • A potential Ca{sup 2+}-binding site was identified by strains-all and NMR chemical shift perturbation.

  9. Solution structure of leptospiral LigA4 Big domain

    International Nuclear Information System (INIS)

    Mei, Song; Zhang, Jiahai; Zhang, Xuecheng; Tu, Xiaoming

    2015-01-01

    Pathogenic Leptospiraspecies express immunoglobulin-like proteins which serve as adhesins to bind to the extracellular matrices of host cells. Leptospiral immunoglobulin-like protein A (LigA), a surface exposed protein containing tandem repeats of bacterial immunoglobulin-like (Big) domains, has been proved to be involved in the interaction of pathogenic Leptospira with mammalian host. In this study, the solution structure of the fourth Big domain of LigA (LigA4 Big domain) from Leptospira interrogans was solved by nuclear magnetic resonance (NMR). The structure of LigA4 Big domain displays a similar bacterial immunoglobulin-like fold compared with other Big domains, implying some common structural aspects of Big domain family. On the other hand, it displays some structural characteristics significantly different from classic Ig-like domain. Furthermore, Stains-all assay and NMR chemical shift perturbation revealed the Ca"2"+ binding property of LigA4 Big domain. - Highlights: • Determining the solution structure of a bacterial immunoglobulin-like domain from a surface protein of Leptospira. • The solution structure shows some structural characteristics significantly different from the classic Ig-like domains. • A potential Ca"2"+-binding site was identified by strains-all and NMR chemical shift perturbation.

  10. A Novel Rational Design Method for Laminated Composite Structures Exhibiting Complex Geometrically Nonlinear Buckling Behaviour

    DEFF Research Database (Denmark)

    Lindgaard, Esben; Lund, Erik

    2012-01-01

    This paper presents a novel FEM-based approach for fiber angle optimal design of laminated composite structures exhibiting complicated nonlinear buckling behavior, thus enabling design of lighter and more cost-effective structures. The approach accounts for the geometrically nonlinear behavior of...

  11. Dealing with Multiple Solutions in Structural Vector Autoregressive Models.

    Science.gov (United States)

    Beltz, Adriene M; Molenaar, Peter C M

    2016-01-01

    Structural vector autoregressive models (VARs) hold great potential for psychological science, particularly for time series data analysis. They capture the magnitude, direction of influence, and temporal (lagged and contemporaneous) nature of relations among variables. Unified structural equation modeling (uSEM) is an optimal structural VAR instantiation, according to large-scale simulation studies, and it is implemented within an SEM framework. However, little is known about the uniqueness of uSEM results. Thus, the goal of this study was to investigate whether multiple solutions result from uSEM analysis and, if so, to demonstrate ways to select an optimal solution. This was accomplished with two simulated data sets, an empirical data set concerning children's dyadic play, and modifications to the group iterative multiple model estimation (GIMME) program, which implements uSEMs with group- and individual-level relations in a data-driven manner. Results revealed multiple solutions when there were large contemporaneous relations among variables. Results also verified several ways to select the correct solution when the complete solution set was generated, such as the use of cross-validation, maximum standardized residuals, and information criteria. This work has immediate and direct implications for the analysis of time series data and for the inferences drawn from those data concerning human behavior.

  12. Baseline rationing

    DEFF Research Database (Denmark)

    Hougaard, Jens Leth; Moreno-Ternero, Juan D.; Østerdal, Lars Peter Raahave

    The standard problem of adjudicating conflicting claims describes a situation in which a given amount of a divisible good has to be allocated among agents who hold claims against it exceeding the available amount. This paper considers more general rationing problems in which, in addition to claims...... to international protocols for the reduction of greenhouse emissions, or water distribution in drought periods. We define a family of allocation methods for such general rationing problems - called baseline rationing rules - and provide an axiomatic characterization for it. Any baseline rationing rule within...... the family is associated with a standard rule and we show that if the latter obeys some properties reflecting principles of impartiality, priority and solidarity, the former obeys them too....

  13. Embodying rationality

    OpenAIRE

    Mastrogiorgio, Antonio; Petracca, Enrico

    2016-01-01

    The current notions of bounded rationality in economics share distinctive features with Simon’s original notion, which still influences the theoretical and experimental research in the fields of choice, judgment, decision making, problem solving, and social cognition. All these notions of bounded rationality are in fact equally rooted in the information-processing approach to human cognition, expressing the view that reasoning is disembodied and that it can be reduced to the processing of abs...

  14. Structure and high-piezoelectricity in lead oxide solid solutions

    NARCIS (Netherlands)

    Noheda, B.

    2002-01-01

    A review of the recent advances in the understanding of piezoelectricity in lead oxide solid solutions is presented, giving special attention to the structural aspects. It has now become clear that the very high electromechanical response in these materials is directly related to the existence of

  15. THE CHOICE OF A RATIONAL STRUCTURAL DESIGN OF ELECTRODYNAMIC TRANSPORT SYSTEMS

    Directory of Open Access Journals (Sweden)

    M. O. Radchenko

    2009-03-01

    Full Text Available The design schemes of electrodynamic maglev systems with a plane track structure are developed and the results of investigation of levitating motion of such systems along rectilinear or curvilinear tracks are presented.

  16. Structural failure modes in vertical tanks: reinforcement evaluation and solutions

    International Nuclear Information System (INIS)

    Alcantud Abellan, M.; Orden Martinez, A.

    1995-01-01

    Vertical storage tanks are essential components in the safety of nuclear plant systems. It has been shown that the traditional method of analysing seismic loads is not conservative, as it does not take account of the interaction between fluid and tank structure. This paper identifies different possible structural failure modes in tanks due to seismic load, and methods devised by various authors to evaluate tank structure capacity under different failure modes. These methods are based on experimental data relating to the structural behaviour of tanks during actual seismic events, tests, and theoretical analyses. The paper describes the problems of these structures under seismic loads in nuclear plants. It proposes solutions to the main structural problem, tank anchorage, for which the re-evaluation of the anchorage capacity is required, using methods (finite element) less conservative than those proposed by other authors. Also proposed is the local reinforcement of anchorages to increase their capacity. (Author) 4 refs

  17. Toward the Rational Design of Novel Noncentrosymmetric Materials: Factors Influencing the Framework Structures.

    Science.gov (United States)

    Ok, Kang Min

    2016-12-20

    Solid-state materials with extended structures have revealed many interesting structure-related characteristics. Among many, materials crystallizing in noncentrosymmetric (NCS) space groups have attracted massive attention attributable to a variety of superb functional properties such as ferroelectricity, pyroelectricity, piezoelectricity, and nonlinear optical (NLO) properties. In fact, the characteristics are pivotal to many industrial applications such as laser systems, optical communications, photolithography, energy harvesting, detectors, and memories. Thus, for the past several decades, a great deal of synthetic effort has been vigorously made to realize these technologically important properties by improving the occurrence of macroscopic NCS space groups. A bright approach to increase the incidence of NCS structures was combining local asymmetric units during the initial synthesis process. Although a significant improvement has been achieved in obtaining new NCS materials using this strategy, the majority of solid-state materials still crystallize in centrosymmetric (CS) structures as the locally unsymmetrical units are easily lined up in an antiparallel manner. Therefore, discovering an effective method to control the framework structure and the macroscopic symmetry is an imminent ongoing challenge. In order to more effectively control the overall symmetry of solid-state compounds, it is critical to understand how the backbone and the subsequent centricity are affected during the crystallization. In this Account, several factors influencing the framework structure and centricity of solid-state materials are described in order to more systematically discover novel NCS materials. Recent studies on crystalline solid-state materials suggest three factors affecting the local coordination environment as well as the overall symmetry of the framework structure: (1) size variations of the various template cations, (2) a variable backbone arrangement occurring from

  18. Solution structure of the isolated Pelle death domain.

    Science.gov (United States)

    Moncrieffe, Martin C; Stott, Katherine M; Gay, Nicholas J

    2005-07-18

    The interaction between the death domains (DDs) of Tube and the protein kinase Pelle is an important component of the Toll pathway. Published crystallographic data suggests that the Pelle-Tube DD interface is plastic and implies that in addition to the two predominant Pelle-Tube interfaces, a third interaction is possible. We present the NMR solution structure of the isolated death domain of Pelle and a study of the interaction between the DDs of Pelle and Tube. Our data suggests the solution structure of the isolated Pelle DD is similar to that of Pelle DD in complex with Tube. Additionally, they suggest that the plasticity observed in the crystal structure may not be relevant in the functioning death domain complex.

  19. Solution Structure of LC4 Transmembrane Segment of CCR5

    OpenAIRE

    Miyamoto, Kazuhide; Togiya, Kayo

    2011-01-01

    CC-chemokine receptor 5 (CCR5) is a specific co-receptor allowing the entry of human immunodeficiency virus type 1 (HIV-1). The LC4 region in CCR5 is required for HIV-1 entry into the cells. In this study, the solution structure of LC4 in SDS micelles was elucidated by using standard 1H two-dimensional NMR spectroscopy, circular dichroism, and fluorescdence quenching. The LC4 structure adopts two helical structures, whereas the C-terminal part remains unstructured. The positions in which LC4 ...

  20. Automated structure solution, density modification and model building.

    Science.gov (United States)

    Terwilliger, Thomas C

    2002-11-01

    The approaches that form the basis of automated structure solution in SOLVE and RESOLVE are described. The use of a scoring scheme to convert decision making in macromolecular structure solution to an optimization problem has proven very useful and in many cases a single clear heavy-atom solution can be obtained and used for phasing. Statistical density modification is well suited to an automated approach to structure solution because the method is relatively insensitive to choices of numbers of cycles and solvent content. The detection of non-crystallographic symmetry (NCS) in heavy-atom sites and checking of potential NCS operations against the electron-density map has proven to be a reliable method for identification of NCS in most cases. Automated model building beginning with an FFT-based search for helices and sheets has been successful in automated model building for maps with resolutions as low as 3 A. The entire process can be carried out in a fully automatic fashion in many cases.

  1. Solution structure and dynamics of melanoma inhibitory activity protein

    International Nuclear Information System (INIS)

    Lougheed, Julie C.; Domaille, Peter J.; Handel, Tracy M.

    2002-01-01

    Melanoma inhibitory activity (MIA) is a small secreted protein that is implicated in cartilage cell maintenance and melanoma metastasis. It is representative of a recently discovered family of proteins that contain a Src Homologous 3 (SH3) subdomain. While SH3 domains are normally found in intracellular proteins and mediate protein-protein interactions via recognition of polyproline helices, MIA is single-domain extracellular protein, and it probably binds to a different class of ligands.Here we report the assignments, solution structure, and dynamics of human MIA determined by heteronuclear NMR methods. The structures were calculated in a semi-automated manner without manual assignment of NOE crosspeaks, and have a backbone rmsd of 0.38 A over the ordered regions of the protein. The structure consists of an SH3-like subdomain with N- and C-terminal extensions of approximately 20 amino acids each that together form a novel fold. The rmsd between the solution structure and our recently reported crystal structure is 0.86 A over the ordered regions of the backbone, and the main differences are localized to the most dynamic regions of the protein. The similarity between the NMR and crystal structures supports the use of automated NOE assignments and ambiguous restraints to accelerate the calculation of NMR structures

  2. NMR investigations of structural and dynamics features of natively unstructured drug peptide - salmon calcitonin: implication to rational design of potent sCT analogs.

    Science.gov (United States)

    Rawat, Atul; Kumar, Dinesh

    2013-01-01

    Backbone dynamics and conformational properties of drug peptide salmon calcitonin have been studied in aqueous solution using nuclear magnetic resonance (NMR). Although salmon calcitonin (sCT) is largely unfolded in solution (as has been reported in several circular dichroism studies), the secondary H(α) chemical shifts and three bond H(N) -H(α) coupling constants indicated that most of the residues of the peptide are populating the α-helical region of the Ramachandran (ϕ, ψ) map. Further, the peptide in solution has been found to exhibit multiple conformational states exchanging slowly on the NMR timescale (10(2) -10(3)  s(-1) ), inferred by the multiple chemical shift assignments in the region Leu4-Leu12 and around Pro23 (for residues Gln20-Tyr22 and Arg24). Possibly, these slowly exchanging multiple conformational states might inhibit symmetric self-association of the peptide and, in part, may account for its reduced aggregation propensity compared with human calcitonin (which lacks this property). The (15) N NMR-relaxation data revealed (i) the presence of slow (microsecond-to-millisecond) timescale dynamics in the N-terminal region (Cys1-Ser5) and core residues His17 and Asn26 and (ii) the presence of high frequency (nanosecond-to-picosecond) motions in the C-terminal arm. Put together, the various results suggested that (i) the flexible C-terminal of sCT (from Thr25-Thr31) is involved in identification of specific target receptors, (ii) whereas the N-terminal of sCT (from Cys1-Gln20) in solution - exhibiting significant amount of conformational plasticity and strong bias towards biologically active α-helical structure - facilitates favorable conformational adaptations while interacting with the intermembrane domains of these target receptors. Thus, we believe that the structural and dynamics features of sCT presented here will be useful guiding attributes for the rational design of biologically active sCT analogs. Copyright © 2012 European Peptide

  3. Travelling Wave Solutions in Multigroup Age-Structured Epidemic Models

    Science.gov (United States)

    Ducrot, Arnaut; Magal, Pierre; Ruan, Shigui

    2010-01-01

    Age-structured epidemic models have been used to describe either the age of individuals or the age of infection of certain diseases and to determine how these characteristics affect the outcomes and consequences of epidemiological processes. Most results on age-structured epidemic models focus on the existence, uniqueness, and convergence to disease equilibria of solutions. In this paper we investigate the existence of travelling wave solutions in a deterministic age-structured model describing the circulation of a disease within a population of multigroups. Individuals of each group are able to move with a random walk which is modelled by the classical Fickian diffusion and are classified into two subclasses, susceptible and infective. A susceptible individual in a given group can be crisscross infected by direct contact with infective individuals of possibly any group. This process of transmission can depend upon the age of the disease of infected individuals. The goal of this paper is to provide sufficient conditions that ensure the existence of travelling wave solutions for the age-structured epidemic model. The case of two population groups is numerically investigated which applies to the crisscross transmission of feline immunodeficiency virus (FIV) and some sexual transmission diseases.

  4. Rationalization of specific structure formation in electrospinning process: Study on nano-fibrous PCL- and PLGA-based scaffolds.

    Science.gov (United States)

    Saeed, Mahdi; Mirzadeh, Hamid; Zandi, Mojgan; Irani, Shiva; Barzin, Jalal

    2015-12-01

    Formation of specific structures on poly-ɛ-caprolactone (PCL) and poly lactide-co-glycolide (PLGA) based electrospun mats is rationalized and the effect of interactive parameters; high voltage and flow rate on unique surface topography is evaluated. By increasing the collecting time in electrospinning process and enhancing fiber to fiber repulsion, surface characteristics of mats changes from nano- to micro-topography. In this study surface topography of the fabricated mats based on PCL and PLGA were assessed using AFM and SEM techniques to display the distinct phenomenon occurs on collected random fibers. In this research the rationale behind the formation of bump and flower like structures on fibrous mats was discussed. Because of great potential application of the fabricated substrates in the fields of medical purposes, cell-matrix interaction was evaluated and in vitro biological test with human dermal fibroblast and mouse L929 fibroblast cells was performed to study the cell responses to different roughness of nano-fibers collected at different time intervals. Our results show that after 7 days, cell proliferation is improved on PCL collected at 40 min in the case of human fibroblast cells and on PCL collected in 70 min in the case of L929 mouse fibroblast cells. © 2015 Wiley Periodicals, Inc.

  5. Use of knowledge based systems for rational reliability analysis based inspection and maintenance planning for offshore structures

    International Nuclear Information System (INIS)

    Tang, M.X.; Dharmavasan, S.; Peers, S.M.C.

    1994-01-01

    The structural integrity of fixed offshore platforms is ensured by periodic inspections. In the past, decisions made as to when, where and how to inspect have been made by engineers using rules-of-thumb and general planning heuristics. It is now hoped that more rational inspection and maintenance scheduling may be carried out by applying recently developed techniques based on structural reliability methods. However, one of the problems associated with a theoretical approach is that it is not always possible to incorporate all the constraints that are present in a practical situation. These constraints modify the decisions made for analysis data input and the interpretation of the analysis results. Knowledge based systems provide a mean of encapsulating several different forms of information and knowledge within a computer system and hence can overcome this problem. In this paper, a prototype system being developed for integrating reliability based analysis with other constraints for inspection scheduling will be described. In addition, the scheduling model and the algorithms to carry out the scheduling will be explained. Furthermore, implementation details are also given

  6. Rational BRDF.

    Science.gov (United States)

    Pacanowski, Romain; Salazar Celis, Oliver; Schlick, Christophe; Granier, Xavier; Poulin, Pierre; Cuyt, Annie

    2012-11-01

    Over the last two decades, much effort has been devoted to accurately measuring Bidirectional Reflectance Distribution Functions (BRDFs) of real-world materials and to use efficiently the resulting data for rendering. Because of their large size, it is difficult to use directly measured BRDFs for real-time applications, and fitting the most sophisticated analytical BRDF models is still a complex task. In this paper, we introduce Rational BRDF, a general-purpose and efficient representation for arbitrary BRDFs, based on Rational Functions (RFs). Using an adapted parametrization, we demonstrate how Rational BRDFs offer 1) a more compact and efficient representation using low-degree RFs, 2) an accurate fitting of measured materials with guaranteed control of the residual error, and 3) efficient importance sampling by applying the same fitting process to determine the inverse of the Cumulative Distribution Function (CDF) generated from the BRDF for use in Monte-Carlo rendering.

  7. Rational emotions.

    Science.gov (United States)

    Meshulam, Meir; Winter, Eyal; Ben-Shakhar, Gershon; Aharon, Itzhak

    2012-01-01

    We present here the concept of rational emotions: Emotions may be directly controlled and utilized in a conscious, analytic fashion, enabling an individual to size up a situation, to determine that a certain "mental state" is strategically advantageous and adjust accordingly. Building on the growing body of literature recognizing the vital role of emotions in determining decisions, we explore the complementary role of rational choice in choosing emotional states. Participants played the role of "recipient" in the dictator game, in which an anonymous "dictator" decides how to split an amount of money between himself and the recipient. A subset of recipients was given a monetary incentive to be angry at low-split offers. That subset demonstrated increased physiological arousal at low offers relative to high offers as well as more anger than other participants. These results provide a fresh outlook on human decision-making and contribute to the continuing effort to build more complete models of rational behavior.

  8. Social structures in the operating theatre: how contradicting rationalities and trust affect work.

    Science.gov (United States)

    Rydenfält, Christofer; Johansson, Gerd; Larsson, Per Anders; Akerman, Kristina; Odenrick, Per

    2012-04-01

    This article is a report of a study of how healthcare professionals involved in surgery orientate themselves to their common task, and how this orientation can be affected by the social and organizational context. Previous research indicates that surgical teams are not as cohesive as could be expected and that communication failures frequently occur. However, little is known about how these problems are related to their social, cultural and organizational context. Semi-structured interviews were conducted with 15 healthcare professionals, representing all personnel categories of the surgical team. During the interview, a virtual model, visualizing a real operating theatre, was used to facilitate reflection. The interviews were conducted in 2009. Themes were created from the interviews, with a focus on similarities and differences. An activity analysis was conducted based on the themes. Poor team functionality and communication failures in the operating theatre can to some degree be explained by differences in activity orientation between professions and by insufficient support from social and organizational structures. Differences in activity orientation resulted in different views between professional groups in their perceptions of work activities, resulting in tension. Insufficient support resulted in communication thresholds that inhibited the sharing of information. Organizing work to promote cross-professional interaction can help the creation of social relations and norms, providing support for a common view. It can also help to decrease communication thresholds and establish stronger relations of trust. How this organization structure should be developed needs to be further investigated. © 2011 The Authors. Journal of Advanced Nursing © 2011 Blackwell Publishing Ltd.

  9. A rational methodology for the study of foundations for marine structures

    International Nuclear Information System (INIS)

    Mira Mc Willams, P.; Fernandez-Merodo, J. A.; Pastor Perez, M.; Monte Saez, J. L.; Martinez Santamaria, J. M.; Cuellar Mirasol, V.; Martin Baanante, M. E.; Rodriguez Sanchez-Arevalo, I; Lopez Maldonando, J. D.; Tomas Sampedro, A.

    2011-01-01

    A methodology for the study of marine foundations is presented. The response in displacements, stresses and pore water pressures in obtained from a finite element coupled formulation. Loads due to wave action of the foundation are obtained from a volume of fluid type fluid-structure interaction numerical model. Additionally, the methodology includes a Generalized Plasticity based constitutive model for granular materials capable of representing liquefaction fenomena of sands subjected to cyclic loading, such as those frequently appearing in the problems studied. Calibration of this model requires a series of laboratory tests detailed herein. This methodology is applied to the study of the response of a caisson breakwater foundation. (Author) 10 refs.

  10. Analysis of the Relation between Academic Procrastination, Academic Rational/Irrational Beliefs, Time Preferences to Study for Exams, and Academic Achievement: A Structural Model

    Science.gov (United States)

    Balkis, Murat; Duru, Erdinc; Bulus, Mustafa

    2013-01-01

    The purpose of this study was to investigate the relations between academic rational/irrational beliefs, academic procrastination, and time preferences to study for exams and academic achievement by using the structural equation model. The sample consisted of 281 undergraduate students who filled in questionnaires at the 7-week-long summer course.…

  11. BioGPS descriptors for rational engineering of enzyme promiscuity and structure based bioinformatic analysis.

    Directory of Open Access Journals (Sweden)

    Valerio Ferrario

    Full Text Available A new bioinformatic methodology was developed founded on the Unsupervised Pattern Cognition Analysis of GRID-based BioGPS descriptors (Global Positioning System in Biological Space. The procedure relies entirely on three-dimensional structure analysis of enzymes and does not stem from sequence or structure alignment. The BioGPS descriptors account for chemical, geometrical and physical-chemical features of enzymes and are able to describe comprehensively the active site of enzymes in terms of "pre-organized environment" able to stabilize the transition state of a given reaction. The efficiency of this new bioinformatic strategy was demonstrated by the consistent clustering of four different Ser hydrolases classes, which are characterized by the same active site organization but able to catalyze different reactions. The method was validated by considering, as a case study, the engineering of amidase activity into the scaffold of a lipase. The BioGPS tool predicted correctly the properties of lipase variants, as demonstrated by the projection of mutants inside the BioGPS "roadmap".

  12. Topological structure of the solution set for evolution inclusions

    CERN Document Server

    Zhou, Yong; Peng, Li

    2017-01-01

    This book systematically presents the topological structure of solution sets and attractability for nonlinear evolution inclusions, together with its relevant applications in control problems and partial differential equations. It provides readers the background material needed to delve deeper into the subject and explore the rich research literature.  In addition, the book addresses many of the basic techniques and results recently developed in connection with this theory, including the structure of solution sets for evolution inclusions with m-dissipative operators; quasi-autonomous and non-autonomous evolution inclusions and control systems;evolution inclusions with the Hille-Yosida operator; functional evolution inclusions; impulsive evolution inclusions; and stochastic evolution inclusions. Several applications of evolution inclusions and control systems are also discussed in detail.  Based on extensive research work conducted by the authors and other experts over the past four years, the information p...

  13. Rational identification of aggregation hotspots based on secondary structure and amino acid hydrophobicity.

    Science.gov (United States)

    Matsui, Daisuke; Nakano, Shogo; Dadashipour, Mohammad; Asano, Yasuhisa

    2017-08-25

    Insolubility of proteins expressed in the Escherichia coli expression system hinders the progress of both basic and applied research. Insoluble proteins contain residues that decrease their solubility (aggregation hotspots). Mutating these hotspots to optimal amino acids is expected to improve protein solubility. To date, however, the identification of these hotspots has proven difficult. In this study, using a combination of approaches involving directed evolution and primary sequence analysis, we found two rules to help inductively identify hotspots: the α-helix rule, which focuses on the hydrophobicity of amino acids in the α-helix structure, and the hydropathy contradiction rule, which focuses on the difference in hydrophobicity relative to the corresponding amino acid in the consensus protein. By properly applying these two rules, we succeeded in improving the probability that expressed proteins would be soluble. Our methods should facilitate research on various insoluble proteins that were previously difficult to study due to their low solubility.

  14. Light scattering measurements supporting helical structures for chromatin in solution.

    Science.gov (United States)

    Campbell, A M; Cotter, R I; Pardon, J F

    1978-05-01

    Laser light scattering measurements have been made on a series of polynucleosomes containing from 50 to 150 nucleosomes. Radii of gyration have been determined as a function of polynucleosome length for different ionic strength solutions. The results suggest that at low ionic strength the chromatin adopts a loosely helical structure rather than a random coil. The helix becomes more regular on increasing the ionic strength, the dimension resembling those proposed by Finch and Klug for their solenoid model.

  15. Understanding the defect structure of solution grown zinc oxide

    Energy Technology Data Exchange (ETDEWEB)

    Liew, Laura-Lynn [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, Block N4.1 Nanyang Avenue, Singapore 639798 (Singapore); Sankar, Gopinathan, E-mail: g.sankar@ucl.ac.uk [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Handoko, Albertus D. [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); Goh, Gregory K.L., E-mail: g-goh@imre.a-star.edu.sg [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, Block N4.1 Nanyang Avenue, Singapore 639798 (Singapore); Kohara, Shinji [Japan Synchrotron Radiation Research Institute (JASRI), Mikazuki, Sayo, Hyogo 679-5198 (Japan)

    2012-05-15

    Zinc oxide (ZnO) is a wide bandgap semiconducting oxide with many potential applications in various optoelectronic devices such as light emitting diodes (LEDs) and field effect transistors (FETs). Much effort has been made to understand the ZnO structure and its defects. However, one major issue in determining whether it is Zn or O deficiency that provides ZnO its unique properties remains. X-ray absorption spectroscopy (XAS) is an ideal, atom specific characterization technique that is able to probe defect structure in many materials, including ZnO. In this paper, comparative studies of bulk and aqueous solution grown ({<=}90 Degree-Sign C) ZnO powders using XAS and x-ray pair distribution function (XPDF) techniques are described. The XAS Zn-Zn correlation and XPDF results undoubtedly point out that the solution grown ZnO contains Zn deficiency, rather than the O deficiency that were commonly reported. This understanding of ZnO short range order and structure will be invaluable for further development of solid state lighting and other optoelectronic device applications. - Graphical abstract: Highlights: Black-Right-Pointing-Pointer ZnO powders have been synthesized through an aqueous solution method. Black-Right-Pointing-Pointer Defect structure studied using XAS and XPDF. Black-Right-Pointing-Pointer Zn-Zn correlations are less in the ZnO powders synthesized in solution than bulk. Black-Right-Pointing-Pointer Zn vacancies are present in the powders synthesized. Black-Right-Pointing-Pointer EXAFS and XPDF, when used complementary, are useful characterization techniques.

  16. Towards Rational Design Method for Strengthening of Concrete Structures by External Bonding

    Directory of Open Access Journals (Sweden)

    Furuuchi H.

    2012-01-01

    Full Text Available Many infrastructures need to be repaired or strengthened due to various reasons, such as unexpected deterioration and changes in performance requirement. This paper presents the following recent achievements by the authors’ group on design method for flexural strengthening of concrete structures by external bonding; (i fracture characteristics of interface between substrate concrete and cementitious overlay, (ii crack spacing of flexural strengthened beams, which affects debonding strength, (iii strengths of intermediate crack (IC debonding and end peeling, (iv strength of concrete cover separation, and (v effectiveness of strengthening by external bonding. A unified approach for flexural strengthening by steel plate, fiber reinforced polymer lami¬nate and cementitious overlay, for both intermediate crack (IC debonding, including end peeling, and concrete cover separation is pre¬sented with consideration of crack spacing in the streng¬thened members. Appropriate interfacial rough¬¬¬ness to achieve efficient interface bond property is clari¬fied and the concept of effectiveness of strengthen¬ing is proposed for better strengthening design.

  17. Biophysically inspired rational design of structured chimeric substrates for DNAzyme cascade engineering.

    Directory of Open Access Journals (Sweden)

    Matthew R Lakin

    Full Text Available The development of large-scale molecular computational networks is a promising approach to implementing logical decision making at the nanoscale, analogous to cellular signaling and regulatory cascades. DNA strands with catalytic activity (DNAzymes are one means of systematically constructing molecular computation networks with inherent signal amplification. Linking multiple DNAzymes into a computational circuit requires the design of substrate molecules that allow a signal to be passed from one DNAzyme to another through programmed biochemical interactions. In this paper, we chronicle an iterative design process guided by biophysical and kinetic constraints on the desired reaction pathways and use the resulting substrate design to implement heterogeneous DNAzyme signaling cascades. A key aspect of our design process is the use of secondary structure in the substrate molecule to sequester a downstream effector sequence prior to cleavage by an upstream DNAzyme. Our goal was to develop a concrete substrate molecule design to achieve efficient signal propagation with maximal activation and minimal leakage. We have previously employed the resulting design to develop high-performance DNAzyme-based signaling systems with applications in pathogen detection and autonomous theranostics.

  18. Confucian Rationalism

    Science.gov (United States)

    Lam, Chi-Ming

    2014-01-01

    Nowadays, there is still a widely held view that the Chinese and Western modes of thought are quite distinct from each other. In particular, the Chinese mode of thought derived from Confucianism is considered as comparatively less rational than the Western one. In this article, I first argue that although the analogical mode of argumentation,…

  19. DISTRIBUTED RC NETWORKS WITH RATIONAL TRANSFER FUNCTIONS,

    Science.gov (United States)

    A distributed RC circuit analogous to a continuously tapped transmission line can be made to have a rational short-circuit transfer admittance and...one rational shortcircuit driving-point admittance. A subcircuit of the same structure has a rational open circuit transfer impedance and one rational ...open circuit driving-point impedance. Hence, rational transfer functions may be obtained while considering either generator impedance or load

  20. Rational interface design of epoxy-organoclay nanocomposites: role of structure-property relationship for silane modifiers.

    Science.gov (United States)

    Bruce, Alex N; Lieber, Danielle; Hua, Inez; Howarter, John A

    2014-04-01

    Montmorillonite was modified by three silane surfactants with different functionalities to investigate the role of surfactant structure on the properties of a final epoxy-organoclay nanocomposite. N-aminopropyldimethylethoxysilane (APDMES), an aminated monofunctional silane, was chosen as a promising surfactant for several reasons: (1) it will bond to silica in montmorillonite, (2) it will bond to epoxide groups, and (3) to overcome difficulties found with trifunctional aminosilane bonding clay layers together and preventing exfoliation. A trifunctional and non-aminated version of APDMES, 3-aminopropyltriethoxysilane (APTES) and n-propyldimethylmethoxysilane (PDMMS), respectively, was also studied to provide comparison to this rationally chosen surfactant. APDMES and APTES were grafted onto montmorillonite in the same amount, while PDMMS was barely grafted (nanocomposite gallery spacing was not dependent on the surfactant used. Different concentrations of APDMES modified montmorillonite yielded different properties, as concentration decreased glass transition temperature increased, thermal stability increased, and the storage modulus decreased. Storage modulus, glass transition temperature, and thermal stability were more similar for epoxy-organoclay composites modified with the same concentration of silane surfactant, neat epoxy, and epoxy-montmorillonite nanocomposite. Copyright © 2013 Elsevier Inc. All rights reserved.

  1. Supramolecular Architectures and Mimics of Complex Natural Folds Derived from Rationally Designed alpha-Helical Protein Structures

    Science.gov (United States)

    Tavenor, Nathan Albert

    Protein-based supramolecular polymers (SMPs) are a class of biomaterials which draw inspiration from and expand upon the many examples of complex protein quaternary structures observed in nature: collagen, microtubules, viral capsids, etc. Designing synthetic supramolecular protein scaffolds both increases our understanding of natural superstructures and allows for the creation of novel materials. Similar to small-molecule SMPs, protein-based SMPs form due to self-assembly driven by intermolecular interactions between monomers, and monomer structure determines the properties of the overall material. Using protein-based monomers takes advantage of the self-assembly and highly specific molecular recognition properties encodable in polypeptide sequences to rationally design SMP architectures. The central hypothesis underlying our work is that alpha-helical coiled coils, a well-studied protein quaternary folding motif, are well-suited to SMP design through the addition of synthetic linkers at solvent-exposed sites. Through small changes in the structures of the cross-links and/or peptide sequence, we have been able to control both the nanoscale organization and the macroscopic properties of the SMPs. Changes to the linker and hydrophobic core of the peptide can be used to control polymer rigidity, stability, and dimensionality. The gaps in knowledge that this thesis sought to fill on this project were 1) the relationship between the molecular structure of the cross-linked polypeptides and the macroscopic properties of the SMPs and 2) a means of creating materials exhibiting multi-dimensional net or framework topologies. Separate from the above efforts on supramolecular architectures was work on improving backbone modification strategies for an alpha-helix in the context of a complex protein tertiary fold. Earlier work in our lab had successfully incorporated unnatural building blocks into every major secondary structure (beta-sheet, alpha-helix, loops and beta

  2. Caractérisation des solutions de tensio-actif utilisées en récupération assistée Characterization of Surfactant Solutions Used in Enhanced Recovery

    Directory of Open Access Journals (Sweden)

    Moulu J. C.

    2006-11-01

    Full Text Available Des solutions de tensio-actif sont étudiées en vue de déterminer celles qui doivent être les plus efficaces pour le déplacement d'huile résiduelle en milieu poreux. Selon les propriétés de ces solutions au moment de leur injection, un banc d'huile se forme rapidement et progresse au niveau du front de tensio-actif, ou au contraire, les globules d'huile sont entraînés avec une vitesse faible dans l'ensemble du bouchon, les échanges entre les phases peuvent alors être importants. On a donc cherché à évaluer les caractéristiques des solutions en tenant compte des échanges qu'elles ont pu avoir avec l'huile et en particulier dans les deux cas extrêmes : solutions aqueuses sans huile et solutions équilibrées avec un grand volume d'huile. Pour ces deux états des solutions aqueuses, on a mis en évidence des comportements rhéologiques et interfaciaux très différents, dus à la migration d'alcool et d'huile entre les phases en présence. Ces propriétés des solutions de tensio-actif ont par ailleurs été reliées à la présence de structures cristallines et à leur transformation au cours des échanges qui se produisent. Research is being done on surfactant solutions to determine the ones that should be the most efficient for driving residual oil in porous media. Depending on the properties of these solutions at the time of their injection, an oil bank is formed quickly and progresses at the level of the surfactant front or, on the contrary, the oil ganglia are displaced slowly in the slug as a whole, and exchanges between the phases may then be great. Therefore, an effort was made to assess the characteristics of solutions while considering the exchanges they may have had with the oil, and particularly in the two extreme cases, i. e. aqueous solutions without oil and equilibrated solutions with a large volume of oil. For these two states of aqueous solutions, very different rheological and interfacial behaviors were found as

  3. Rational valuations

    Directory of Open Access Journals (Sweden)

    Georg Spielthenner

    2007-01-01

    Full Text Available Valuations are ubiquitous. We may be for or against genetically modified food; we find some politicians irresponsible; we prefer Beethoven to rock ‘n’ roll or vice versa; some enjoy bird-watching while others find it boring; and we may think that we have to tighten up on green-house gas emissions. Valuing is pervasive and often we are not even aware that we are valuing. However, many of ourvaluations are ill grounded and rationally defective. They are frequently based on misinformation, sloppy thinking, prejudice, and are biased in many ways as psychological research shows. For this reason there is widespread agreement among phi-losophers that we need an account of substantive valuational rationality, both for the theory of practical reasoning and for ethics as well. My main objectin this paper is to outline such an account and to present a principle that allows a non-technical rational criticism of valuations

  4. Solution structure of the luzopeptin-DNA complex

    International Nuclear Information System (INIS)

    Zhang, Xiaolu; Patel, D.J.

    1991-01-01

    The luzopeptin-d(C-A-T-G) complex (1 drug/duplex) has been generated in aqueous solution and its structure characterized by a combined application of two-dimensional NMR experiments and molecular dynamics calculations. Once equivalent of luzopeptin binds to the self-complementary tetranucleotide duplex with the 2-fold symmetry of the antitumor agent and the DNA oligomer retained on complex formation. The authors have assigned the exchangeable and nonexchangeable proton resonances of luzopeptin and the d(C-A-T-G) duplex in the complex and identified the intermolecular proton-proton NOEs that define the alignment of the antitumor agent at its binding site in duplex DNA. The analysis was greatly aided by a large number of intermolecular NOEs involving exchangeable protons on both the luzopeptin and the DNA in the complex. The formation of cis peptide bonds for luzopeptin in the complex results in an increased separation of the long sides of the rectangular cyclic depsipeptide backbone and reorients in the glycine amide proton so that it can form an intermolecular hydrogen bond with the 2-carbonyl of T3 in the complex. This observation explains, in part, the requirement for Watson-Crick A·T pairs to be sandwiched between the quinolines at the bisintercalation site in the luzopeptin-DNA complex. The NMR studies on the luzopeptin-d(C-A-T-G) complex unequivocally establish that antitumor agents can undergo conformational transitions on complex formation with DNA, and it is the conformation of the drug in the complex that should serve as the starting point for drug design studies. The above structural details on the solution structure of the luzopeptin-DNA complex also explain the sequence selectivity of luzopeptin for bisintercalation at d(C-A)·d(T-G) steps in the d(C-A-T-G) duplex in solution

  5. Solution structure of the human signaling protein RACK1

    Directory of Open Access Journals (Sweden)

    Papa Priscila F

    2010-06-01

    Full Text Available Abstract Background The adaptor protein RACK1 (receptor of activated kinase 1 was originally identified as an anchoring protein for protein kinase C. RACK1 is a 36 kDa protein, and is composed of seven WD repeats which mediate its protein-protein interactions. RACK1 is ubiquitously expressed and has been implicated in diverse cellular processes involving: protein translation regulation, neuropathological processes, cellular stress, and tissue development. Results In this study we performed a biophysical analysis of human RACK1 with the aim of obtaining low resolution structural information. Small angle X-ray scattering (SAXS experiments demonstrated that human RACK1 is globular and monomeric in solution and its low resolution structure is strikingly similar to that of an homology model previously calculated by us and to the crystallographic structure of RACK1 isoform A from Arabidopsis thaliana. Both sedimentation velocity and sedimentation equilibrium analytical ultracentrifugation techniques showed that RACK1 is predominantly a monomer of around 37 kDa in solution, but also presents small amounts of oligomeric species. Moreover, hydrodynamic data suggested that RACK1 has a slightly asymmetric shape. The interaction of RACK1 and Ki-1/57 was tested by sedimentation equilibrium. The results suggested that the association between RACK1 and Ki-1/57(122-413 follows a stoichiometry of 1:1. The binding constant (KB observed for RACK1-Ki-1/57(122-413 interaction was of around (1.5 ± 0.2 × 106 M-1 and resulted in a dissociation constant (KD of (0.7 ± 0.1 × 10-6 M. Moreover, the fluorescence data also suggests that the interaction may occur in a cooperative fashion. Conclusion Our SAXS and analytical ultracentrifugation experiments indicated that RACK1 is predominantly a monomer in solution. RACK1 and Ki-1/57(122-413 interact strongly under the tested conditions.

  6. Three-dimensional structure of interleukin 8 in solution

    International Nuclear Information System (INIS)

    Clore, G.M.; Appella, E.; Gronenborn, A.M.; Yamada, Masaki; Matsushima, Kouji

    1990-01-01

    The solution structure of the interleukin 8 (IL-8) dimer has been solved by nuclear magnetic resonance (NMR) spectroscopy and hybrid distance geometry-dynamical simulated annealing calculations. The structure determination is based on a total of 1,880 experimental distance restraints (of which 82 are intersubunit) and 362 torsion angle restraints (comprising φ, ψ, and χ 1 torsion angles). A total of 30 simulated annealing structures were calculated, and the atomic rms distribution about the mean coordinate positions (excluding residues 1-5 of each subunit) is 0.41 ± 0.08 angstrom for the backbone atoms and 0.90 ± 0.08 angstrom for all atoms. The three-dimensional solution structure of the IL-8 dimer reveals a structural motif in which two symmetry-related antiparallel α-helices, approximately 24 angstrom long and separated by about 14 angstrom, lie on top of six-stranded antiparallel β-sheet platform derived from two three-stranded Greek keys, one from each monomer unit. The general architecture is similar to that of the α1/α2 domains of the human class I histocompatibility antigen HLA-A2. It is suggested that the two α-helices form the binding site for the cellular receptor and that the specificity of IL-8, as well as that of a number of related proteins involved in cell-specific chemotaxis, mediation of cell growth, and the inflammatory response, is achieved by the distinct distribution of charged and polar residues at the surface of the helices

  7. Three-dimensional structure of interleukin 8 in solution.

    Science.gov (United States)

    Clore, G M; Appella, E; Yamada, M; Matsushima, K; Gronenborn, A M

    1990-02-20

    The solution structure of the interleukin 8 (IL-8) dimer has been solved by nuclear magnetic resonance (NMR) spectroscopy and hybrid distance geometry-dynamical simulated annealing calculations. The structure determination is based on a total of 1880 experimental distance restraints (of which 82 are intersubunit) and 362 torsion angle restraints (comprising phi, psi, and chi 1 torsion angles). A total of 30 simulated annealing structures were calculated, and the atomic rms distribution about the mean coordinate positions (excluding residues 1-5 of each subunit) is 0.41 +/- 0.08 A for the backbone atoms and 0.90 +/- 0.08 A for all atoms. The three-dimensional solution structure of the IL-8 dimer reveals a structural motif in which two symmetry-related antiparallel alpha-helices, approximately 24 A long and separated by about 14 A, lie on top of a six-stranded antiparallel beta-sheet platform derived from two three-stranded Greek keys, one from each monomer unit. The general architecture is similar to that of the alpha 1/alpha 2 domains of the human class I histocompatibility antigen HLA-A2. It is suggested that the two alpha-helices form the binding site for the cellular receptor and that the specificity of IL-8, as well as that of a number of related proteins involved in cell-specific chemotaxis, mediation of cell growth, and the inflammatory response, is achieved by the distinct distribution of charged and polar residues at the surface of the helices.

  8. Rational Emotive Education

    Science.gov (United States)

    Knaus, William

    1977-01-01

    Rational Emotive Education--an outgrowth of theories developed by Albert Ellis--is a teaching design of mental health concepts and problem-solving activities designed to help students to approach and cope with their problems through experiential learning, via a structured, thematic sequence of emotive education lessons. (MJB)

  9. Dynamic structurization in solutions of hydrodynamically active polymers

    International Nuclear Information System (INIS)

    Pogrebnyak, V.G.; Tverdokhleb, S.V.; Naumchuk, N.V.

    1993-01-01

    The processes of ordering and self-regulation in nonlinear systems have attracted great attention because understanding the principles of self-regulation and its thermodynamics can become a clue to many physical phenomena. In this work, it is experimentally established that, under the condition of elongational flows, dynamic structurization and periodic processes may originate in the solutions of flexible, hydrodynamically-active polymers due to self-regulation in these systems. The hydrodynamic elongational field was created using the flow of a Newtonian liquid (water, acetone, dioxane) converging to a small opening. The hydrodynamically-active polymers were polyethylene oxide or hydrolyzed polyacrylamide

  10. On Positive Solutions for the Rational Difference Equation Systems x n+1 = A/x n y n (2), and y n+1 = By n /x n-1 y n-1.

    Science.gov (United States)

    Ma, Hui-Li; Feng, Hui

    2014-01-01

    Our aim in this paper is to investigate the behavior of positive solutions for the following systems of rational difference equations: x n+1 = A/x n y n (2), and y n+1 = By n /x n-1 y n-1, n = 0,1,…, where x -1, x 0, y -1, and y 0 are positive real numbers and A and B are positive constants.

  11. Computational molecular modeling and structural rationalization for the design of a drug-loaded PLLA/PVA biopolymeric membrane

    International Nuclear Information System (INIS)

    Sibeko, B; Pillay, V; Choonara, Y E; Khan, R A; Danckwerts, M P; Modi, G; Iyuke, S E; Naidoo, D

    2009-01-01

    The purpose of this study was to design, characterize and assess the influence of triethanolamine (TEA) on the physicomechanical properties and release of methotrexate (MTX) from a composite biopolymeric membrane. Conjugated poly(L-lactic acid) (PLLA) and poly(vinyl alcohol) (PVA) membranes were prepared by immersion precipitation with and without the addition of TEA. Drug entrapment efficiency (DEE) and release studies were performed in phosphate buffered saline (pH 7.4, 37 deg. C). Scanning electron microscopy elucidated the membrane surface morphology. Computational and structural molecular modeling rationalized the potential mechanisms of membrane formation and MTX release. Bi-axial force-distance (F-D) extensibility profiles were generated to determine the membrane toughness, elasticity and fracturability. Membranes were significantly toughened by the addition of TEA as a discrete rubbery phase within the co-polymer matrix. MTX-TEA-PLLA-PVA membranes were tougher (F = 89 N) and more extensible (D = 8.79 mm) compared to MTX-PLLA-PVA (F = 35 N, D = 3.7 mm) membranes as a greater force of extension and fracture distance were required (N = 10). DEE values were relatively high (>80%, N = 5) for both formulations. Photomicrographs revealed distinct crystalline layered morphologies with macro-pores. MTX was released by tri-phasic kinetics with a lower fractional release of MTX from MTX-TEA-PLLA-PVA membranes compared to MTX-PLLA-PVA. TEA provided a synergistic approach to improving the membrane physicomechanical properties and modulation of MTX release. The composite biopolymeric membrane may therefore be suitable for the novel delivery of MTX in the treatment of chronic primary central nervous system lymphoma.

  12. Dilute-solution Structure of Charged Arborescent Graft Polymer

    International Nuclear Information System (INIS)

    Yun, Seok; Briber, R.M.; Kee, R. Andrew; Gauthier, Mario

    2006-01-01

    The solutions of charged G1 arborescent polystyrene-graft-poly(2-vinylpyridine) copolymers in methanol-d4 and D 2 O were investigated over a dilute concentration range φ = 0.005-0.05 (φ: mass fraction) using small-angle neutron scattering (SANS). Upon addition of acid (HCl) arborescent graft polymers became charged and a peak appeared in SANS data. The interparticle distance (d exp ) calculated from a peak position corresponded to the expected value (d uni ) for a uniform particle distribution. This indicates the formation of liquid-like ordering due to long-range Coulombic repulsions. The smaller dielectric constant of methanol-d4 resulted in long-range electrostatic repulsions persisting to lower polymer concentration than in D 2 O. The slow mode scattering was observed by dynamic light scattering measurements for the same polymer solutions, indicating the presence of structural inhomogeneity in the solutions. Both the peak and slow mode disappeared by addition of NaCl or excess HCl into the solutions due to the screening of electrostatic interactions. The G1 polymer grafted with longer P2VP chains (M w ∼ 30,000 versus 5000 g mol) formed a gel on addition of HCl. This result reveals that molecular expansion is more significant for arborescent polymers with longer (M w ∼ 30,000) linear polyelectrolyte branches, resulting in gelation for φ > 0.01. Upon addition of NaCl or excess HCl a gel transformed back to a liquid resulted from the screening of electrostatic interactions.

  13. Observation of carbon growth and interface structures in methanol solution

    Science.gov (United States)

    Okuno, Kimio

    2015-11-01

    In the deposition of carbon on the surface of a tungsten tip in methanol solution by electrolysis, the growth structure of the carbon films, the interface state, and the dissolution of carbon atoms into the tungsten matrix of the substrate have been investigated with the atomic events by field ion microscopy (FIM). The carbon films preferentially condense on the W{111} plane. The interfacial reaction at the carbon atom-tungsten substrate interface is vigorous and the carbon atoms also readily dissolve into the substrate matrix to form a tungsten-carbon complex. The reaction depth of the deposited carbon depends on the magnitude of electrolytic current and the treatment duration in the methanol solution. In this work, the resolution depth of carbon was found to be approximately 270 atomic layers below the top layer of the tungsten substrate by a field evaporation technique. In the case of a low electrolytic current, the tungsten substrate surface is entirely covered with carbon atoms having a pseudomorphic structure. The field-electron emission characteristics were also evaluated for various coverages of the carbon film formed on the substrate.

  14. Comprehensive assessment of the effective scope of modernization of thermal power plants to substantiate the rational structure of the generating capacities for the future until 2035

    Science.gov (United States)

    Veselov, F. V.; Erokhina, I. V.; Makarova, A. S.; Khorshev, A. A.

    2017-03-01

    The article deals with issues of technical and economic substantiation of priorities and scopes of modernizing the existing thermal power plants (TPPs) in Russia to work out long-term forecasts of the development of the industry. The current situation in the TPP modernization trends is analyzed. The updated initial figures of the capital and operation costs are presented and the obtained estimates of the comparative efficiency of various investment decisions on modernization and equipment replacement at gas-and-oil-burning and coal-fired TPPs with regard to the main zones of the national Unified Power System (UPS) of Russia are cited. The results of optimization of the generating capacity structure underlie a study of alternative TPP modernization strategies that differ in the scope of switching to new technologies, capital intensity, and energy efficiency (decrease in the average heat rate). To provide an integral economic assessment of the above strategies, the authors modified the traditional approach based on determination of the overall discounted costs of power supply (least-cost planning) supplemented with a comparison by the weighted average wholesale price of the electricity. A method for prediction of the wholesale price is proposed reasoning from the direct and dual solutions of the optimization problem. The method can be adapted to various combinations of the mechanisms of payment for the electricity and the capacity on the basis of marginal and average costs. Energy and economic analysis showed that the opposite effects of reduction in the capital investment and fuel saving change in a nonlinear way as the scope of the switch to more advanced power generation technologies at the TPPs increases. As a consequence, a strategy for modernization of the existing power plants rational with respect to total costs of the power supply and wholesale electricity prices has been formulated. The strategy combines decisions on upgrade and replacement of the equipment

  15. A use of Ramachandran potentials in protein solution structure determinations

    International Nuclear Information System (INIS)

    Bertini, Ivano; Cavallaro, Gabriele; Luchinat, Claudio; Poli, Irene

    2003-01-01

    A strategy is developed to use database-derived φ-ψ constraints during simulated annealing procedures for protein solution structure determination in order to improve the Ramachandran plot statistics, while maintaining the agreement with the experimental constraints as the sole criterion for the selection of the family. The procedure, fully automated, consists of two consecutive simulated annealing runs. In the first run, the database-derived φ-ψ constraints are enforced for all aminoacids (but prolines and glycines). A family of structures is then selected on the ground of the lowest violations of the experimental constraints only, and the φ-ψ values for each residue are examined. In the second and final run, the database-derived φ-ψ constraints are enforced only for those residues which in the first run have ended in one and the same favored φ-ψ region. For residues which are either spread over different favored regions or concentrated in disallowed regions, the constraints are not enforced. The final family is then selected, after the second run, again only based on the agreement with the experimental constraints. This automated approach was implemented in DYANA and was tested on as many as 12 proteins, including some containing paramagnetic metals, whose structures had been previously solved in our laboratory. The quality of the structures, and of Ramachandran plot statistics in particular, was notably improved while preserving the agreement with the experimental constraints

  16. Rational decisions

    CERN Document Server

    Binmore, Ken

    2008-01-01

    It is widely held that Bayesian decision theory is the final word on how a rational person should make decisions. However, Leonard Savage--the inventor of Bayesian decision theory--argued that it would be ridiculous to use his theory outside the kind of small world in which it is always possible to ""look before you leap."" If taken seriously, this view makes Bayesian decision theory inappropriate for the large worlds of scientific discovery and macroeconomic enterprise. When is it correct to use Bayesian decision theory--and when does it need to be modified? Using a minimum of mathematics,

  17. Rationalization: A Bibliography.

    Science.gov (United States)

    Pedrini, D. T.; Pedrini, Bonnie C.

    Rationalization was studied by Sigmund Freud and was specifically labeled by Ernest Jones. Rationalization ought to be differentiated from rational, rationality, logical analysis, etc. On the one hand, rationalization is considered a defense mechanism, on the other hand, rationality is not. Haan has done much work with self-report inventories and…

  18. Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Agniswamy, Johnson; Louis, John M.; Roche, Julien; Harrison, Robert W.; Weber, Irene T. (GSU); (NIH); (Iowa State)

    2016-12-16

    We report structural analysis of HIV protease variant PRS17 which was rationally selected by machine learning to represent wide classes of highly drug-resistant variants. Crystal structures were solved of PRS17 in the inhibitor-free form and in complex with antiviral inhibitor, darunavir. Despite its 17 mutations, PRS17 has only one mutation (V82S) in the inhibitor/substrate binding cavity, yet exhibits high resistance to all clinical inhibitors. PRS17 has none of the major mutations (I47V, I50V, I54ML, L76V and I84V) associated with darunavir resistance, but has 10,000-fold weaker binding affinity relative to the wild type PR. Comparable binding affinity of 8000-fold weaker than PR is seen for drug resistant mutant PR20, which bears 3 mutations associated with major resistance to darunavir (I47V, I54L and I84V). Inhibitor-free PRS17 shows an open flap conformation with a curled tip correlating with G48V flap mutation. NMR studies on inactive PRS17 D25N unambiguously confirm that the flaps adopt mainly an open conformation in solution very similar to that in the inhibitor-free crystal structure. In PRS17, the hinge loop cluster of mutations, E35D, M36I and S37D, contributes to the altered flap dynamics by a mechanism similar to that of PR20. An additional K20R mutation anchors an altered conformation of the hinge loop. Flap mutations M46L and G48V in PRS17/DRV complex alter the Phe53 conformation by steric hindrance between the side chains. Unlike the L10F mutation in PR20, L10I in PRS17 does not break the inter-subunit ion pair or diminish the dimer stability, consistent with a very low dimer dissociation constant comparable to that of wild type PR. Distal mutations A71V, L90M and I93L propagate alterations to the catalytic site of PRS17. PRS17 exhibits a molecular mechanism whereby mutations act synergistically to alter the flap dynamics resulting in significantly weaker binding yet maintaining active site contacts with darunavir.

  19. Oriented Structure of Pentablock Copolymers Induced by Solution Extrusion

    Science.gov (United States)

    Harada, Tamotsu; Bates, Frank S.; Lodge, Timothy P.

    2002-03-01

    Highly oriented structure of a poly(styrene-co-butadiene) pentablock copolymer (Mw; 104,700 g/mol, weight percentage of polybutadiene blocks; 29 wt of concentrated solutions. The pentablock copolymer was dissolved into mixtures of toluene and heptane, and the polymer concentration ranged from 40 wt extrusion, the pentablock copolymer was solidified either by coagulation in methanol or by evaporation of the solvent. Interestingly, a highly oriented lamellar structure was confirmed through the small angle X-ray scattering over a specific range of heptane composition, which is a good solvent for polybutadiene, although the hexagonal cylinder morphology was identified for the melt sample. The transition from the oriented lamellar to highly oriented cylinder structure was observed by annealing the samples at temperatures above the glass transition temperature of polystyrene. Moreover, a transition from parallel to perpendicular orientation in the lamellar state was observed with an increase of the extrusion shear rate. A comparison between pentablock and triblock copolymers will be also discussed.

  20. Structure and dynamics of aqueous solution of uranyl ions

    International Nuclear Information System (INIS)

    Chopra, Manish; Choudhury, Niharendu

    2014-01-01

    The present work describes a molecular dynamics simulation study of structure and dynamics of aqueous solution of uranyl ions in water. Structural properties of the system in terms of radial distribution functions and dynamical characteristics as obtained through velocity autocorrelation function and mean square displacements have been analyzed. The results for radial distribution functions show the oxygen of water to form the first solvation shell at 2.4 Å around the uranium atom, whereas the hydrogen atoms of water are distributed around the uranium atom with the major peak at around 3.0 Å. Analyses of transport behaviors of ions and water through MSD indicates that the diffusion of the uranyl ion is much less as compared to that of the water molecules. It is also observed that the dynamical behavior of water molecules gets modified due to the presence of uranyl ion. The effect of increase in concentration of uranyl ions on the structure and dynamics of water molecules is also studied

  1. Rational inattention or rational overreaction?

    DEFF Research Database (Denmark)

    Browning, Martin; Hansen, Lars Gårn; Smed, Sinne

    We investigate differences in how consumers of fish react to health information in the mass media. We specify a dynamic empirical model that allows for heterogeneity in all basic parameters of consumer behavior as well as in how consumers react to information. We estimate the model using a unique...... houshold panel tracking consumption, prices, news stories and media habits over 24 quarters. We fi nd that the consumers most likely to be ’rationally ignorant’ of health effects react more dramatically to health news than the consumers who most likely are well informed....

  2. Rationality of limited rationality : some aggregate implications

    OpenAIRE

    Uri M. Possen; Mikko Puhakka

    1994-01-01

    In this paper we let economic agents choose whether to become fully rational or stay boundedly rational. Boundedly rational agents are less sophisticated in their information processing abilities. It is costly to acquire information needed to become fully rational, and thus not all agents are willing to incur those costs. We then explore the aggregate effects of endogenizing the decision whether the agent should or should not become fully rational in handling information. Since fully and boun...

  3. Multivariate rational data fitting

    Science.gov (United States)

    Cuyt, Annie; Verdonk, Brigitte

    1992-12-01

    Sections 1 and 2 discuss the advantages of an object-oriented implementation combined with higher floating-point arithmetic, of the algorithms available for multivariate data fitting using rational functions. Section 1 will in particular explain what we mean by "higher arithmetic". Section 2 will concentrate on the concepts of "object orientation". In sections 3 and 4 we shall describe the generality of the data structure that can be dealt with: due to some new results virtually every data set is acceptable right now, with possible coalescence of coordinates or points. In order to solve the multivariate rational interpolation problem the data sets are fed to different algorithms depending on the structure of the interpolation points in then-variate space.

  4. Rational Unified Process

    OpenAIRE

    Kopal, Nils

    2016-01-01

    In this German seminar paper, which was written in the year 2011 at the University of Duisburg for a Bachelor Colloquium in Applied computer science, we show a brief overview of the Rational Unified Process (RUP). Thus, interested students or generally interested people in software development gain a first impression of RUP. The paper includes a survey and overview of the underlying process structure, the phases of the process, its workflows, and describes the always by the RUP developers pos...

  5. Fouling of Structured Surfaces during Pool Boiling of Aqueous Solutions

    International Nuclear Information System (INIS)

    Esawy, M.

    2011-01-01

    Bubble characteristics in terms of density, size, frequency and motion are key factors that contribute to the superiority of nucleate pool boiling over the other modes of heat transfer. Nevertheless, if heat transfer occurs in an environment which is prone to fouling, the very same parameters may lead to accelerated deposit formation due to concentration effects beneath the growing bubbles. This has led heat exchanger designers frequently to maintain the surface temperature below the boiling point if fouling occurs, e.g. in thermal seawater desalination plants. The present study investigates the crystallization fouling of various structured surfaces during nucleate pool boiling of CaSO 4 solutions to shed light into their fouling behaviour compared with that of plain surfaces for the same operating conditions. As for the experimental part, a comprehensive set of clean and fouling experiments was performed rigorously. The structured tubes included low finned tubes of different fin densities, heights and materials and re-entrant cavity Turbo-B tube types.The fouling experiments were carried out at atmospheric pressure for different heat fluxes ranging from 100 to 300 k W/m 2 and CaSO 4 concentrations of 1.2 and 1.6 g/L. For the sake of comparison, similar runs were performed on plain stainless steel and copper tubes.Overall for the finned tubes, the experimental results showed a significant reduction of fouling resistances of up to 95% compared to those of the stainless steel and copper plain tubes. In addition, the scale formation that occurred on finned tubes was primarily a scattered and thin crystalline layer which differs significantly from those of plain tubes which suffered from a thick and homogenous layer of deposit with strong adhesion. Higher fin densities and lower fin heights always led to better antifouling performance for all investigated finned tubes. It was also shown that the surface material strongly affects the scale formation of finned tubes i

  6. Rational kinematics

    CERN Document Server

    Angeles, Jorge

    1988-01-01

    A rational study of kinematics is a treatment of the subject based on invariants, i.e., quantities that remain essentially unchanged under a change of observer. An observer is understood to be a reference frame supplied with a clock (Truesdell 1966). This study will therefore include an introduction to invariants. The language of these is tensor analysis and multilinear algebra, both of which share many isomorphic relations, These subjects are treated in full detail in Ericksen (1960) and Bowen and Wang (1976), and hence will not be included here. Only a short account of notation and definitions will be presented. Moreover, definitions and basic concepts pertaining to the kinematics of rigid bodies will be also included. Although the kinematics of rigid bodies can be regarded as a particular case of the kinematics of continua, the former deserves attention on its own merits for several reasons. One of these is that it describes locally the motions undergone by continua. Another reason is that a whole area of ...

  7. a Procedural Solution to Model Roman Masonry Structures

    Science.gov (United States)

    Cappellini, V.; Saleri, R.; Stefani, C.; Nony, N.; De Luca, L.

    2013-07-01

    The paper will describe a new approach based on the development of a procedural modelling methodology for archaeological data representation. This is a custom-designed solution based on the recognition of the rules belonging to the construction methods used in roman times. We have conceived a tool for 3D reconstruction of masonry structures starting from photogrammetric surveying. Our protocol considers different steps. Firstly we have focused on the classification of opus based on the basic interconnections that can lead to a descriptive system used for their unequivocal identification and design. Secondly, we have chosen an automatic, accurate, flexible and open-source photogrammetric pipeline named Pastis Apero Micmac - PAM, developed by IGN (Paris). We have employed it to generate ortho-images from non-oriented images, using a user-friendly interface implemented by CNRS Marseille (France). Thirdly, the masonry elements are created in parametric and interactive way, and finally they are adapted to the photogrammetric data. The presented application, currently under construction, is developed with an open source programming language called Processing, useful for visual, animated or static, 2D or 3D, interactive creations. Using this computer language, a Java environment has been developed. Therefore, even if the procedural modelling reveals an accuracy level inferior to the one obtained by manual modelling (brick by brick), this method can be useful when taking into account the static evaluation on buildings (requiring quantitative aspects) and metric measures for restoration purposes.

  8. Ionic structure of solutions of alkali metals and molten salts

    International Nuclear Information System (INIS)

    Chabrier, G.; Senatore, G.; Tosi, M.P.

    1982-02-01

    Neutron diffraction patterns from K-KCl and Rb-RbBr liquid solutions at various compositions are examined in an ionic-mixture model which neglects screening and aggregation due to the metallic electrons. The main feature of the observed diffraction patterns for wave number k above roughly 1A -1 are accounted for by the model. The approach to the metal-rich end of the phase diagram is analyzed in detail from different viewpoints in the K-KCl system. Short-range correlations of the potassium ions are described in this region by a metallic radius deduced from properties of the pure liquid metal, but a simple expanded-metal model must be supplemented by the assumption that considerable disorder is introduced in its structure by the halogen ions. Features of short-range ordering in the salt-rich region that are implied by a shoulder on the high-k side of the main peak in the diffraction pattern are also commented upon. (author)

  9. A PROCEDURAL SOLUTION TO MODEL ROMAN MASONRY STRUCTURES

    Directory of Open Access Journals (Sweden)

    V. Cappellini

    2013-07-01

    Full Text Available The paper will describe a new approach based on the development of a procedural modelling methodology for archaeological data representation. This is a custom-designed solution based on the recognition of the rules belonging to the construction methods used in roman times. We have conceived a tool for 3D reconstruction of masonry structures starting from photogrammetric surveying. Our protocol considers different steps. Firstly we have focused on the classification of opus based on the basic interconnections that can lead to a descriptive system used for their unequivocal identification and design. Secondly, we have chosen an automatic, accurate, flexible and open-source photogrammetric pipeline named Pastis Apero Micmac – PAM, developed by IGN (Paris. We have employed it to generate ortho-images from non-oriented images, using a user-friendly interface implemented by CNRS Marseille (France. Thirdly, the masonry elements are created in parametric and interactive way, and finally they are adapted to the photogrammetric data. The presented application, currently under construction, is developed with an open source programming language called Processing, useful for visual, animated or static, 2D or 3D, interactive creations. Using this computer language, a Java environment has been developed. Therefore, even if the procedural modelling reveals an accuracy level inferior to the one obtained by manual modelling (brick by brick, this method can be useful when taking into account the static evaluation on buildings (requiring quantitative aspects and metric measures for restoration purposes.

  10. Complex structure of Kerr geometry and rotating 'photon rocket' solutions

    International Nuclear Information System (INIS)

    Burinskii, Alexander

    2003-01-01

    In the frame of the Kerr-Schild approach, we obtain a generalization of the Kerr solution to a nonstationary case corresponding to a rotating source moving with arbitrary acceleration. Similar to the Kerr solution, the solutions obtained have geodesic and shearfree principal null congruence. The current parameters of the solutions are determined by a complex retarded-time construction via a given complex worldline of source. The real part of the complex worldline defines the values of the boost and acceleration while the imaginary part controls the rotation. The acceleration of the source is accompanied by lightlike radiation along the principal null congruence. The solutions obtained generalize to the rotating case the known Kinnersley class of the 'photon rocket' solutions

  11. Rational management of epilepsy.

    Science.gov (United States)

    Viswanathan, Venkataraman

    2014-09-01

    Management of epilepsies in children has improved considerably over the last decade, all over the world due to the advances seen in the understanding of the patho-physiology of epileptogenesis, availability of both structural and functional imaging studies along with better quality EEG/video-EEG recordings and the availability of a plethora of newer anti-epileptic drugs which are tailormade to act on specific pathways. In spite of this, there is still a long way to go before one is able to be absolutely rational about which drug to use for which type of epilepsy. There have been a lot of advances in the area of epilepsy surgery and is certainly gaining ground for specific cases. Better understanding of the genetic basis of epilepsies will hopefully lead to a more rational treatment plan in the future. Also, a lot of work needs to be done to dispel various misunderstandings and myths about epilepsy which still exists in our country.

  12. Turbulent structures of non-Newtonian solutions containing rigid polymers

    Science.gov (United States)

    Mohammadtabar, M.; Sanders, R. S.; Ghaemi, S.

    2017-10-01

    The turbulent structure of a channel flow of Xanthan Gum (XG) polymer solution is experimentally investigated and compared with water flow at a Reynolds number of Re = 7200 (based on channel height and properties of water) and Reτ = 220 (based on channel height and friction velocity, uτ0). The polymer concentration is varied from 75, 100, and 125 ppm to reach the point of maximum drag reduction (MDR). Measurements are carried out using high-resolution, two-component Particle Image Velocimetry (PIV) to capture the inner and outer layer turbulence. The measurements showed that the logarithmic layer shifts away from the wall with increasing polymer concentration. The slopes of the mean velocity profile for flows containing 100 and 125 ppm XG are greater than that measured for XG at 75 ppm, which is parallel with the slope obtained for deionized water. The increase in slope results in thickening buffer layer. At MDR, the streamwise Reynolds stresses are as large as those of the Newtonian flow while the wall-normal Reynolds stresses and Reynolds shear stresses are significantly attenuated. The sweep-dominated region in the immediate vicinity of the wall extends further from the wall with increasing polymer concentration. The near-wall skewness intensifies towards positive streamwise fluctuations and covers a larger wall-normal length at larger drag reduction values. The quadrant analysis at y + 0 = 25 shows that the addition of polymers inclines the principal axis of v versus u plot to almost zero (horizontal) as the joint probability density function of fluctuations becomes symmetric with respect to the u axis at MDR. The reduction of turbulence production is mainly associated with the attenuation of the ejection motions. The spatial-correlation of the fluctuating velocity field shows that increasing the polymer concentration increases the spatial coherence of u fluctuations in the streamwise direction while they appear to have the opposite effect in the wall

  13. A Structured Review and Classification of Demolding Issues and Proven Solutions

    DEFF Research Database (Denmark)

    Delaney, K. D.; Bissacco, G.; Kennedy, D.

    2012-01-01

    The demolding of replicated parts can result in damage to both the replication tooling and finished parts and is a particular problem for the replication of smaller parts which can be quite fragile. Various techniques have been proposed in the literature to solve such problems by reducing....... Such a rationalization of existing knowledge will enable replication tool developers to systematically select and apply proven solutions to solve, and ultimately prevent, demolding problems....... the overall demolding force. This paper presents the challenge of demolding replicated parts and reviews the proven solutions from the literature which have been developed. A summary chart of these solutions is presented which may be used to implement plans to solve demolding problems with replicated parts...

  14. Bioreversible Derivatives of Phenol. 2. Reactivity of Carbonate Esters with Fatty Acid-like Structures Towards Hydrolysis in Aqueous Solutions

    Directory of Open Access Journals (Sweden)

    Claus Larsen

    2007-10-01

    Full Text Available A series of model phenol carbonate ester prodrugs encompassing derivatives with fatty acid-like structures were synthesized and their stability as a function of pH (range 0.4 – 12.5 at 37°C in aqueous buffer solutions investigated. The hydrolysis rates in aqueous solutions differed widely, depending on the selected pro-moieties (alkyl and aryl substituents. The observed reactivity differences could be rationalized by the inductive and steric properties of the substituent groups when taking into account that the mechanism of hydrolysis may change when the type of pro-moiety is altered, e.g. n-alkyl vs. t-butyl. Hydrolysis of the phenolic carbonate ester 2-(phenoxycarbonyloxy-acetic acid was increased due to intramolecular catalysis, as compared to the derivatives synthesized from ω-hydroxy carboxylic acids with longer alkyl chains. The carbonate esters appear to be less reactive towards specific acid and base catalyzed hydrolysis than phenyl acetate. The results underline that it is unrealistic to expect that phenolic carbonate ester prodrugs can be utilized in ready to use aqueous formulations. The stability of the carbonate ester derivatives with fatty acid-like structures, expected to interact with the plasma protein human serum albumin, proved sufficient for further in vitro and in vivo evaluation of the potential of utilizing HSA binding in combination with the prodrug approach for optimization of drug pharmacokinetics.

  15. Solution processed pentacene thin films and their structural properties

    International Nuclear Information System (INIS)

    Tao Chunlan; Zhang Xuhui; Zhang Fujia; Liu Yiyang; Zhang Haoli

    2007-01-01

    The paper reported the solution process of pentacene thin films from organic solvent O-dichlorobenzene. The pentacene thin films obtained from different conditions were characterized by X-ray diffraction (XRD), optical microscopy, scanning electron microscopy (SEM), and UV-vis spectroscopy. The result shows that the pentacene solution was successfully obtained at a minimum temperature of 40 deg. C. The optimum temperature of forming pentacene thin films was 100 deg. C

  16. Molar volumes of LiI in H{sub 2}O and D{sub 2}O solutions; Structural hydration interactions

    Energy Technology Data Exchange (ETDEWEB)

    Jakli, Gy. [KFKI Atomic Energy Research Institute, P.O. Box 49, H-1525 Budapest (Hungary)], E-mail: jakli@aeki.kfki.hu

    2009-01-15

    According to a recent study of the H{sub 2}O and D{sub 2}O molar volume isotope effect (MVIE) of the alkali metal chloride solutions, neither the standard nor the excess MVIE of the LiCl corresponds to the usual hydrophilic hydration characteristics of the inorganic ions above room temperatures. This phenomenon can not be rationalized by electrostriction, with the collapse of the 'loose' tetrahedral ('ice-like') water structure due to the electrostatic (ion + dipole) interaction. It seemed possible that this unique hydration behaviour of the Li{sup +} would be stronger and could reveal further structural information with a less hydrophilic anion than the chloride. Therefore we have determined the MVIE of the LiI as a function of temperature and concentration. The densities of normal and heavy water solutions of LiI have been measured with six-figure precision at T = (288.15, 298.15, and 308.15) K from (0.03 to 4) molal, m, using a vibrating-tube densitometer. The solvent isotope effect on the apparent molar volume, as well as on the solute and solvent partial molar volumes, was evaluated. As expected, with the rationalization of the MVIE of LiI instead of the geometric structural differences of the isotopic solvents, the energetic contributions have to be considered at all the temperatures investigated. At infinite dilution, a high degree of compensation between the reversed influences of the Li{sup +} and I{sup -} on the activities of the isotopic solvents determines the MVIE. By increasing concentration, the highly asymmetric energetic interactions of the Li{sup +} and the I{sup -} with the solvent apparently result in a 'mutual salting-out' effect. At a concentration {approx}0.7m, a uniquely abrupt structural rearrangement results in a 'solvent-separated ion-pair' solution structure.

  17. Rationality in Society

    NARCIS (Netherlands)

    Flache, Andreas; Dijkstra, Jacob; Wright, James D.

    2015-01-01

    Contemporary theories of rational behavior in human society augment the orthodox model of rationality both by adding various forms of bounded rationality and relaxing the assumptions of self-interest and materialistic preferences. This entry discusses how these extensions of the theory of rational

  18. Structural qualia: a solution to the hard problem of consciousness.

    Science.gov (United States)

    Loorits, Kristjan

    2014-01-01

    The hard problem of consciousness has been often claimed to be unsolvable by the methods of traditional empirical sciences. It has been argued that all the objects of empirical sciences can be fully analyzed in structural terms but that consciousness is (or has) something over and above its structure. However, modern neuroscience has introduced a theoretical framework in which also the apparently non-structural aspects of consciousness, namely the so called qualia or qualitative properties, can be analyzed in structural terms. That framework allows us to see qualia as something compositional with internal structures that fully determine their qualitative nature. Moreover, those internal structures can be identified which certain neural patterns. Thus consciousness as a whole can be seen as a complex neural pattern that misperceives some of its own highly complex structural properties as monadic and qualitative. Such neural pattern is analyzable in fully structural terms and thereby the hard problem is solved.

  19. Structural qualia: a solution to the hard problem of consciousness

    Directory of Open Access Journals (Sweden)

    Kristjan eLoorits

    2014-03-01

    Full Text Available The hard problem of consciousness has been often claimed to be unsolvable by the methods of traditional empirical sciences. It has been argued that all the objects of empirical sciences can be fully analyzed in structural terms but that consciousness is (or has something over and above its structure. However, modern neuroscience has introduced a theoretical framework in which also the apparently non-structural aspects of consciousness, namely the so called qualia or qualitative properties, can be analyzed in structural terms. That framework allows us to see qualia as something compositional with internal structures that fully determine their qualitative nature. Moreover, those internal structures can be identified which certain neural patterns. Thus consciousness as a whole can be seen as a complex neural pattern that misperceives some of its own highly complex structural properties as monadic and qualitative. Such neural pattern is analyzable in fully structural terms and thereby the hard problem is solved.

  20. Bifurcation structure of positive stationary solutions for a Lotka-Volterra competition model with diffusion I

    Science.gov (United States)

    Kan-On, Yukio

    2007-04-01

    This paper is concerned with the bifurcation structure of positive stationary solutions for a generalized Lotka-Volterra competition model with diffusion. To establish the structure, the bifurcation theory and the interval arithmetic are employed.

  1. Dynamic response of shear induced structure solutions in permeable rock

    NARCIS (Netherlands)

    Reuvers, N.J.W.; Spain, D.S.W.; Golombok, M.

    2009-01-01

    Additives for improving the flow uniformity during secondary oil recovery are partially retained in the rock. The flow improval effects continue to be observed even when the chemical solution is succeeded by pure water. Considerable flushing with water is required before the old permeability of the

  2. Properties and structures of electrolyte solutions for lithium batteries

    Energy Technology Data Exchange (ETDEWEB)

    Blomgren, G. E.

    1985-01-15

    Rules which have been employed to explain and predict solvent properties of lithium battery electrolytes are described and results reviewed. The equilibrium behavior of moderate to high concentration electrolyte solutions is also reviewed. Recent theoretical approaches to explain the behavior are discussed, and a new theory incorporating contact ion pair concepts into an advanced statistical theory for free ions is proposed.

  3. On rationally supported surfaces

    DEFF Research Database (Denmark)

    Gravesen, Jens; Juttler, B.; Sir, Z.

    2008-01-01

    We analyze the class of surfaces which are equipped with rational support functions. Any rational support function can be decomposed into a symmetric (even) and an antisymmetric (odd) part. We analyze certain geometric properties of surfaces with odd and even rational support functions....... In particular it is shown that odd rational support functions correspond to those rational surfaces which can be equipped with a linear field of normal vectors, which were discussed by Sampoli et al. (Sampoli, M.L., Peternell, M., Juttler, B., 2006. Rational surfaces with linear normals and their convolutions...... with rational surfaces. Comput. Aided Geom. Design 23, 179-192). As shown recently, this class of surfaces includes non-developable quadratic triangular Bezier surface patches (Lavicka, M., Bastl, B., 2007. Rational hypersurfaces with rational convolutions. Comput. Aided Geom. Design 24, 410426; Peternell, M...

  4. Muonium hyperfine structure : An analytical solution to perturbative calculations

    International Nuclear Information System (INIS)

    Wotzasek, C.J.; Gregorio, M.A.; Reinecke, S.

    1982-01-01

    The purely coulombian contribution to the terms of order E sub(F) (α 2 m sub(e)/m sub(μ))ln α - 1 of the hyperfine splitting of muonium is computed. Results agree with those of other authors. The goal of the work was twofold: first, to confirm that contribution; second, and perhaps more important, to check the analytic solution of the relativistic coulombian problem of the Bethe-Salpeter equation with instantaneous kernel. (Author) [pt

  5. Structure of human insulin monomer in water/acetonitrile solution

    Energy Technology Data Exchange (ETDEWEB)

    Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elzbieta [National Medicines Institute (Poland); Tarnowska, Anna; Kawecki, Robert [Institute of Organic Chemistry Polish Academy of Sciences (Poland); Kozerski, Lech [National Medicines Institute (Poland)], E-mail: lkoz@icho.edu.pl

    2008-01-15

    Here we present evidence that in water/acetonitrile solvent detailed structural and dynamic information can be obtained for important proteins that are naturally present as oligomers under native conditions. An NMR-derived human insulin monomer structure in H{sub 2}O/CD{sub 3}CN, 65/35 vol%, pH 3.6 is presented and compared with the available X-ray structure of a monomer that forms part of a hexamer (Acta Crystallogr. 2003 Sec. D59, 474) and with NMR structures in water and organic cosolvent. Detailed analysis using PFGSE NMR, temperature-dependent NMR, dilution experiments and CSI proves that the structure is monomeric in the concentration and temperature ranges 0.1-3 mM and 10-30 deg. C, respectively. The presence of long-range interstrand NOEs, as found in the crystal structure of the monomer, provides the evidence for conservation of the tertiary structure. Starting from structures calculated by the program CYANA, two different molecular dynamics simulated annealing refinement protocols were applied, either using the program AMBER in vacuum (AMBER{sub V}C), or including a generalized Born solvent model (AMBER{sub G}B)

  6. Structure of human insulin monomer in water/acetonitrile solution

    International Nuclear Information System (INIS)

    Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elzbieta; Tarnowska, Anna; Kawecki, Robert; Kozerski, Lech

    2008-01-01

    Here we present evidence that in water/acetonitrile solvent detailed structural and dynamic information can be obtained for important proteins that are naturally present as oligomers under native conditions. An NMR-derived human insulin monomer structure in H 2 O/CD 3 CN, 65/35 vol%, pH 3.6 is presented and compared with the available X-ray structure of a monomer that forms part of a hexamer (Acta Crystallogr. 2003 Sec. D59, 474) and with NMR structures in water and organic cosolvent. Detailed analysis using PFGSE NMR, temperature-dependent NMR, dilution experiments and CSI proves that the structure is monomeric in the concentration and temperature ranges 0.1-3 mM and 10-30 deg. C, respectively. The presence of long-range interstrand NOEs, as found in the crystal structure of the monomer, provides the evidence for conservation of the tertiary structure. Starting from structures calculated by the program CYANA, two different molecular dynamics simulated annealing refinement protocols were applied, either using the program AMBER in vacuum (AMBER V C), or including a generalized Born solvent model (AMBER G B)

  7. Solution Structure of an Antifreeze Protein CfAFP-501 from Choristoneura fumiferana

    International Nuclear Information System (INIS)

    Li Congmin; Guo Xianrong; Jia Zongchao; Xia Bin; Jin Changwen

    2005-01-01

    Antifreeze proteins (AFPs) are widely employed by various organisms as part of their overwintering survival strategy. AFPs have the unique ability to suppress the freezing point of aqueous solution and inhibit ice recrystallization through binding to the ice seed crystals and restricting their growth. The solution structure of CfAFP-501 from spruce budworm has been determined by NMR spectroscopy. Our result demonstrates that CfAFP-501 retains its rigid and highly regular structure in solution. Overall, the solution structure is similar to the crystal structure except the N- and C-terminal regions. NMR spin-relaxation experiments further indicate the overall rigidity of the protein and identify a collection of residues with greater flexibilities. Furthermore, Pro91 shows a cis conformation in solution instead of the trans conformation determined in the crystal structure

  8. A Rational Approach to Rational Suicide.

    Science.gov (United States)

    Richman, Joseph

    1992-01-01

    Describes suicide as reaction to internal and external sources of stress and the impact of life events. Notes that, in the elderly, these situations are prevalent in many who are not suicidal. Contends that much more is written about rational suicide than its alternative (rational nonsuicide). Reviews reasons for this and suggests rational…

  9. Prognostics Design Solutions in Structural Health Monitoring Systems

    Data.gov (United States)

    National Aeronautics and Space Administration — The chapter describes the application of prognostic techniques to the domain of structural health and demonstrates the efficacy of the methods using fatigue data...

  10. 1H and 15N NMR assignment and solution structure of the SH3 domain of spectrin: Comparison of unrefined and refined structure sets with the crystal structure

    International Nuclear Information System (INIS)

    Blanco, Francisco J.; Ortiz, Angel R.; Serrano, Luis

    1997-01-01

    The assignment of the 1 H and 15 Nnuclear magnetic resonance spectra of the Src-homology region 3 domain of chicken brain α-spectrin has been obtained. A set of solution structures has been determined from distance and dihedral angle restraints,which provide a reasonable representation of the protein structure in solution, as evaluated by a principal component analysis of the global pairwise root-mean-square deviation (rmsd) in a large set of structures consisting of the refined and unrefined solution structures and the crystal structure. The solution structure is well defined, with a lower degree of convergence between the structures in the loop regions than in the secondary structure elements. The average pairwise rmsd between the 15 refined solution structures is 0.71 ± 0.13 A for the backbone atoms and 1.43 ± 0.14 A for all heavy atoms. The solution structure is basically the same as the crystal structure. The average rmsd between the 15 refined solution structures and the crystal structure is 0.76 A for the backbone atoms and 1.45 ± 0.09 A for all heavy atoms. There are, however, small differences probably caused by intermolecular contacts in the crystal structure

  11. On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

    DEFF Research Database (Denmark)

    Aidas, Kestutis; Mikkelsen, Kurt V; Kongsted, Jacob

    2010-01-01

    The (15)N NMR spectrum of adenine in aqueous solution has been modeled using high-level combined density functional theory/molecular mechanics techniques coupled to a dynamical averaging scheme. The explicit consideration of the three lowest-energy tautomers of adenine-H9, H7 and H3-allows...

  12. Rationing medical education.

    African Journals Online (AJOL)

    This paper discussed the pros and cons of the application of rationing to medical education and the different ... Different types of rationing exist in healthcare professional education. ... state-of-the-art resources, technology and tutors con-.

  13. Direction of rational use of water at livestock facilities

    Science.gov (United States)

    Potseluev, A. A.; Nazarov, I. V.

    2017-05-01

    The article notes the world water shortage problem. Against this background, Russia’s agricultural production is considered, in particular the livestock sector as the main consumer of water resources. The structure of the main technological processes at livestock facilities is given and possible technological damage is indicated in case of the lack of technological processes for servicing animals and poultry with water. The direction of rational use of water based on the introduction of new technical and technological solutions of water supply systems and means is substantiated. Constructive solutions of systems and facilities that help to reduce water consumption are presented, and as well a possible positive effect.

  14. Solution structure of the dimeric cytoplasmic domain of syndecan-4

    DEFF Research Database (Denmark)

    Shin, J; Lee, W; Lee, D

    2001-01-01

    The syndecans, transmembrane proteoglycans which are involved in the organization of cytoskeleton and/or actin microfilaments, have important roles as cell surface receptors during cell-cell and/or cell-matrix interactions. Since previous studies indicate that the function of the syndecan-4...... between peptides at physiological pH. Commensurately, the NMR structures demonstrate that syndecan-4L is a compact intertwined dimer with a symmetric clamp shape in the central variable V region with a root-mean-square deviation between backbone atom coordinates of 0.95 A for residues Leu(186)-Ala(195...... in the center of the dimeric twist similar to our previously reported 4V structure. The overall topology of the central variable region within the 4L structure is very similar to that of 4V complexed with the phosphatidylinositol 4,5-bisphosphate; however, the intersubunit interaction mode is affected...

  15. Automatic protein structure solution from weak X-ray data

    Science.gov (United States)

    Skubák, Pavol; Pannu, Navraj S.

    2013-11-01

    Determining new protein structures from X-ray diffraction data at low resolution or with a weak anomalous signal is a difficult and often an impossible task. Here we propose a multivariate algorithm that simultaneously combines the structure determination steps. In tests on over 140 real data sets from the protein data bank, we show that this combined approach can automatically build models where current algorithms fail, including an anisotropically diffracting 3.88 Å RNA polymerase II data set. The method seamlessly automates the process, is ideal for non-specialists and provides a mathematical framework for successfully combining various sources of information in image processing.

  16. Rationing with baselines

    DEFF Research Database (Denmark)

    Hougaard, Jens Leth; Moreno-Ternero, Juan D.; Østerdal, Lars Peter Raahave

    2013-01-01

    We introduce a new operator for general rationing problems in which, besides conflicting claims, individual baselines play an important role in the rationing process. The operator builds onto ideas of composition, which are not only frequent in rationing, but also in related problems...... such as bargaining, choice, and queuing. We characterize the operator and show how it preserves some standard axioms in the literature on rationing. We also relate it to recent contributions in such literature....

  17. CONTRIBUTIONS TO RATIONAL APPROXIMATION,

    Science.gov (United States)

    Some of the key results of linear Chebyshev approximation theory are extended to generalized rational functions. Prominent among these is Haar’s...linear theorem which yields necessary and sufficient conditions for uniqueness. Some new results in the classic field of rational function Chebyshev...Furthermore a Weierstrass type theorem is proven for rational Chebyshev approximation. A characterization theorem for rational trigonometric Chebyshev approximation in terms of sign alternation is developed. (Author)

  18. NMR study of structure of lanthanide complexes in solution

    International Nuclear Information System (INIS)

    Choppin, G.R.

    1976-01-01

    The diagnostic value PMR studies of diamagnetic lanthanide complexes to define the nature of the species in the lanthanide-pyruvate system is discussed. The use of NMR spectra of both diamagnetic and paramagnetic lanthanide complexes to obtain detailed structural information is reviewed

  19. Peripheral ostectomy with the use of Carnoy’s solution as a rational surgical approach to odontogenic keratocyst: A case report with a 5-year follow-up

    Directory of Open Access Journals (Sweden)

    Matijević Stevo

    2012-01-01

    Full Text Available Introduction. Odontogenic keratocyst (OKC is a rare developmental, epithelial and benign cyst of the jaws of odontogenic origin with high recurrence rates. The third molar region, especially the angle of the mandible and the ascending ramus are involved far more frequently than the maxilla. The choice of treatment approach was based on the size of the cyst, recurrence status, and radiographic evidence of cortical perforation. Different surgical treatment options like marsupialization, decompression, enucleation, enucleation with Carnoy’s solution, peripheral ostectomy with or without Carnoy’s solution, and jaw resection have been discussed in the literature with variable rates of recurrence. Case report. We presented a 52-yearold male with orthokeratinized odontogenic keratocyst. Elliptical unilocular radiolucency located in the third molar region and the ascending ramus of the mandible, 40 × 25 mm in diameter with radiographic evidence of cortical perforation at the anterior ramus border of the mandible 20 mm in diameter, was registrated on orthopantomographic radiography. Surgical treatment included enucleation of the cyst and peripheral ostectomy with the use of Carnoy’s solution and excision of the overlying attached mucosa. Postoperatively, no paresthesia in the inervation area of the inferior alveolaris nerve was registrated. Recurrences were not registrated within 5 years post-intervention. Coclusion. Treatment of odontogenic keratocyst with enucleation and peripheral ostectomy with the use of Carnoy’s solution and excision of the overlying attached mucosa had a very low rate of recurrence. Radical and more aggressive surgical treatments as jaw resection should be reserved for multiple recurrent cysts and when OKC is associated with nevoid basal cell carcinoma syndrome (NBCCS. Following the treatment protocol in the management of OKC and systematic and long-term postsurgical follow-up are considered key elements for successful

  20. Impacts of operating conditions and solution chemistry on osmotic membrane structure and performance

    KAUST Repository

    Wong, Mavis C.Y.; Martinez, Kristina; Ramon, Guy Z.; Hoek, Eric M.V.

    2012-01-01

    Herein, we report on changes in the performance of a commercial cellulose triacetate (CTA) membrane, imparted by varied operating conditions and solution chemistries. Changes to feed and draw solution flow rate did not significantly alter the CTA membrane's water permeability, salt permeability, or membrane structural parameter when operated with the membrane skin layer facing the draw solution (PRO-mode). However, water and salt permeability increased with increasing feed or draw solution temperature, while the membrane structural parameter decreased with increasing draw solution, possibly due to changes in polymer intermolecular interactions. High ionic strength draw solutions may de-swell the CTA membrane via charge neutralization, which resulted in lower water permeability, higher salt permeability, and lower structural parameter. This observed trend was further exacerbated by the presence of divalent cations which tends to swell the polymer to a greater extent. Finally, the calculated CTA membrane's structural parameter was lower and less sensitive to external factors when operated in PRO-mode, but highly sensitive to the same factors when the skin layer faced the feed solution (FO-mode), presumably due to swelling/de-swelling of the saturated porous substructure by the draw solution. This is a first attempt aimed at systematically evaluating the changes in performance of the CTA membrane due to operating conditions and solution chemistry, shedding new insight into the possible advantages and disadvantages of this material in certain applications. © 2011 Elsevier B.V.

  1. Impacts of operating conditions and solution chemistry on osmotic membrane structure and performance

    KAUST Repository

    Wong, Mavis C.Y.

    2012-02-01

    Herein, we report on changes in the performance of a commercial cellulose triacetate (CTA) membrane, imparted by varied operating conditions and solution chemistries. Changes to feed and draw solution flow rate did not significantly alter the CTA membrane\\'s water permeability, salt permeability, or membrane structural parameter when operated with the membrane skin layer facing the draw solution (PRO-mode). However, water and salt permeability increased with increasing feed or draw solution temperature, while the membrane structural parameter decreased with increasing draw solution, possibly due to changes in polymer intermolecular interactions. High ionic strength draw solutions may de-swell the CTA membrane via charge neutralization, which resulted in lower water permeability, higher salt permeability, and lower structural parameter. This observed trend was further exacerbated by the presence of divalent cations which tends to swell the polymer to a greater extent. Finally, the calculated CTA membrane\\'s structural parameter was lower and less sensitive to external factors when operated in PRO-mode, but highly sensitive to the same factors when the skin layer faced the feed solution (FO-mode), presumably due to swelling/de-swelling of the saturated porous substructure by the draw solution. This is a first attempt aimed at systematically evaluating the changes in performance of the CTA membrane due to operating conditions and solution chemistry, shedding new insight into the possible advantages and disadvantages of this material in certain applications. © 2011 Elsevier B.V.

  2. The use of protein structure/activity relationships in the rational design of stable particulate delivery systems

    Directory of Open Access Journals (Sweden)

    M.H.B. Costa

    2002-06-01

    Full Text Available The recombinant heat shock protein (18 kDa-hsp from Mycobacterium leprae was studied as a T-epitope model for vaccine development. We present a structural analysis of the stability of recombinant 18 kDa-hsp during different processing steps. Circular dichroism and ELISA were used to monitor protein structure after thermal stress, lyophilization and chemical modification. We observed that the 18 kDa-hsp is extremely resistant to a wide range of temperatures (60% of activity is retained at 80ºC for 20 min. N-Acylation increased its ordered structure by 4% and decreased its ß-T1 structure by 2%. ELISA demonstrated that the native conformation of the 18 kDa-hsp was preserved after hydrophobic modification by acylation. The recombinant 18 kDa-hsp resists to a wide range of temperatures and chemical modifications without loss of its main characteristic, which is to be a source of T epitopes. This resistance is probably directly related to its lack of organization at the level of tertiary and secondary structures.

  3. EDM-DEDM and protein crystal structure solution.

    Science.gov (United States)

    Caliandro, Rocco; Carrozzini, Benedetta; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Mazzone, Anna Maria; Siliqi, Dritan

    2009-05-01

    Electron-density modification (EDM) procedures are the classical tool for driving model phases closer to those of the target structure. They are often combined with automated model-building programs to provide a correct protein model. The task is not always performed, mostly because of the large initial phase error. A recently proposed procedure combined EDM with DEDM (difference electron-density modification); the method was applied to the refinement of phases obtained by molecular replacement, ab initio or SAD phasing [Caliandro, Carrozzini, Cascarano, Giacovazzo, Mazzone & Siliqi (2009), Acta Cryst. D65, 249-256] and was more effective in improving phases than EDM alone. In this paper, a novel fully automated protocol for protein structure refinement based on the iterative application of automated model-building programs combined with the additional power derived from the EDM-DEDM algorithm is presented. The cyclic procedure was successfully tested on challenging cases for which all other approaches had failed.

  4. Structure of matter an introductory course with problems and solutions

    CERN Document Server

    Rigamonti, Attilio

    2015-01-01

    This textbook, now in its third edition, provides a formative introduction to the structure of matter that will serve as a sound basis for students proceeding to more complex courses, thus bridging the gap between elementary physics and topics pertaining to research activities. The focus is deliberately limited to key concepts of atoms, molecules and solids, examining the basic structural aspects without paying detailed attention to the related properties. For many topics the aim has been to start from the beginning and to guide the reader to the threshold of advanced research. This edition includes four new chapters dealing with relevant phases of solid matter (magnetic, electric and superconductive) and the related phase transitions. The book is based on a mixture of theory and solved problems that are integrated into the formal presentation of the arguments. Readers will find it invaluable in enabling them to acquire basic knowledge in the wide and wonderful field of condensed matter and to understand how ...

  5. Cocaine Hydrochloride Structure in Solution Revealed by Three Chiroptical Methods

    Czech Academy of Sciences Publication Activity Database

    Fagan, P.; Kocourková, L.; Tatarkovič, M.; Králík, F.; Kuchař, M.; Setnička, V.; Bouř, Petr

    2017-01-01

    Roč. 18, č. 16 (2017), s. 2258-2265 ISSN 1439-4235 R&D Projects: GA ČR(CZ) GA16-05935S; GA MŠk(CZ) LTC17012 Institutional support: RVO:61388963 Keywords : analytical methods * circular dichroism * density functional calculations * Raman spectroscopy * structure elucidation Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.075, year: 2016

  6. Stress, strain, and structural dynamics an interactive handbook of formulas, solutions, and Matlab toolboxes

    CERN Document Server

    Yang, Bingen

    2005-01-01

    Stress, Strain, and Structural Dynamics is a comprehensive and definitive reference to statics and dynamics of solids and structures, including mechanics of materials, structural mechanics, elasticity, rigid-body dynamics, vibrations, structural dynamics, and structural controls. This text integrates the development of fundamental theories, formulas and mathematical models with user-friendly interactive computer programs, written in the powerful and popular MATLAB. This unique merger of technical referencing and interactive computing allows instant solution of a variety of engineering problems

  7. Re-visions of rationality?

    Science.gov (United States)

    Newell, Ben R

    2005-01-01

    The appeal of simple algorithms that take account of both the constraints of human cognitive capacity and the structure of environments has been an enduring theme in cognitive science. A novel version of such a boundedly rational perspective views the mind as containing an 'adaptive toolbox' of specialized cognitive heuristics suited to different problems. Although intuitively appealing, when this version was proposed, empirical evidence for the use of such heuristics was scant. I argue that in the light of empirical studies carried out since then, it is time this 'vision of rationality' was revised. An alternative view based on integrative models rather than collections of heuristics is proposed.

  8. ANOVA-HDMR structure of the higher order nodal diffusion solution

    International Nuclear Information System (INIS)

    Bokov, P. M.; Prinsloo, R. H.; Tomasevic, D. I.

    2013-01-01

    Nodal diffusion methods still represent a standard in global reactor calculations, but employ some ad-hoc approximations (such as the quadratic leakage approximation) which limit their accuracy in cases where reference quality solutions are sought. In this work we solve the nodal diffusion equations utilizing the so-called higher-order nodal methods to generate reference quality solutions and to decompose the obtained solutions via a technique known as High Dimensional Model Representation (HDMR). This representation and associated decomposition of the solution provides a new formulation of the transverse leakage term. The HDMR structure is investigated via the technique of Analysis of Variance (ANOVA), which indicates why the existing class of transversely-integrated nodal methods prove to be so successful. Furthermore, the analysis leads to a potential solution method for generating reference quality solutions at a much reduced calculational cost, by applying the ANOVA technique to the full higher order solution. (authors)

  9. Modelling size and structure of nanoparticles formed from drying of submicron solution aerosols

    International Nuclear Information System (INIS)

    Bandyopadhyay, Arpan A.; Pawar, Amol A.; Venkataraman, Chandra; Mehra, Anurag

    2015-01-01

    Drying of submicron solution aerosols, under controlled conditions, has been explored to prepare nanoparticles for drug delivery applications. A computational model of solution drop evaporation is developed to study the evolution of solute gradients inside the drop and predict the size and shell thickness of precipitating nanoparticles. The model considers evaporation as a two-stage process involving droplet shrinkage and shell growth. It was corroborated that droplet evaporation rate controls the solute distribution within a droplet and the resulting particle structure (solid or shell type). At higher gas temperatures, rapid build-up of solute near drop surface from high evaporation rates results in early attainment of critical supersaturation solubility and a steeper solute gradient, which favours formation of larger, shell-type particles. At lower gas temperatures, formation of smaller, solid nanoparticles is indicated. The computed size and shell thickness are in good agreement with experimentally prepared lipid nanoparticles. This study indicates that solid or shell structure of precipitated nanoparticles is strongly affected by evaporation rate, while initial solute concentration in the precursor solution and atomized droplet size affect shell thickness. For the gas temperatures considered, evaporative cooling leads to droplet temperature below the melting point of the lipid solute. Thus, we conclude that control over nanoparticle size and structure, of thermolabile precursor materials suitable for drug delivery, can be achieved by controlling evaporation rates, through selection of aerosol processing conditions

  10. Modelling size and structure of nanoparticles formed from drying of submicron solution aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Bandyopadhyay, Arpan A.; Pawar, Amol A.; Venkataraman, Chandra; Mehra, Anurag, E-mail: mehra@iitb.ac.in [Indian Institute of Technology Bombay, Department of Chemical Engineering (India)

    2015-01-15

    Drying of submicron solution aerosols, under controlled conditions, has been explored to prepare nanoparticles for drug delivery applications. A computational model of solution drop evaporation is developed to study the evolution of solute gradients inside the drop and predict the size and shell thickness of precipitating nanoparticles. The model considers evaporation as a two-stage process involving droplet shrinkage and shell growth. It was corroborated that droplet evaporation rate controls the solute distribution within a droplet and the resulting particle structure (solid or shell type). At higher gas temperatures, rapid build-up of solute near drop surface from high evaporation rates results in early attainment of critical supersaturation solubility and a steeper solute gradient, which favours formation of larger, shell-type particles. At lower gas temperatures, formation of smaller, solid nanoparticles is indicated. The computed size and shell thickness are in good agreement with experimentally prepared lipid nanoparticles. This study indicates that solid or shell structure of precipitated nanoparticles is strongly affected by evaporation rate, while initial solute concentration in the precursor solution and atomized droplet size affect shell thickness. For the gas temperatures considered, evaporative cooling leads to droplet temperature below the melting point of the lipid solute. Thus, we conclude that control over nanoparticle size and structure, of thermolabile precursor materials suitable for drug delivery, can be achieved by controlling evaporation rates, through selection of aerosol processing conditions.

  11. Restoration solution of increased vibrations of the fan plant's support structure

    Directory of Open Access Journals (Sweden)

    Varju Đerđ

    2016-01-01

    Full Text Available This paper presents a restoration solution of increased vibration of the fan plant's support structure. Based on vibrodiagnostic tests and dynamic analysis, a technical solution of the problem is given with additional steel bracing. There is particular emphasis on the diagnosis and forming of a dynamic model.

  12. Crystal chemical analysis of formation of solid solutions on the basis of compounds with garnet structure

    International Nuclear Information System (INIS)

    Kuz'micheva, G.M.; Kozlikin, S.N.

    1989-01-01

    Crystal chemical formulas permitting to evaluate the character of changes in interatomic distances during isomorphous substitution and, hence, the probability of formation of internal solid solutions and successive isomorphous substitution, are presented. The possibility of formation of introduction solid solutions is considered, using as an example Sc, Y oxides, rare earths with garnet structure

  13. A direct comparison of protein structure in the gas and solution phase: the Trp-cage

    DEFF Research Database (Denmark)

    Patriksson, Alexandra; Adams, Christopher M; Kjeldsen, Frank

    2007-01-01

    Molecular dynamics simulations of zwitterions of the Trp-cage protein in the gas phase show that the most stable ion in vacuo has preserved the charge locations acquired in solution. A direct comparison of the gas and solution-phase structures reveals that, despite the similarity in charge location...

  14. Effet des terres rares sur la structure et l'altération des verres borosilicatés

    OpenAIRE

    Molières , Estelle

    2012-01-01

    This work is related to the question of the geological deep repository of high-level waste glass. These wastes include fission products and minor actinides, elements which can be simulated by rare earths. As new glass compositions could enable increased rare earth concentrations, it is crucial to know and understand rare earth impact on glass structure on the one hand, and on glass alteration kinetics or their incorporation into an altered layer. This work studied simplified borosilicate glas...

  15. Solution structure of the Grb2 SH2 domain complexed with a high-affinity inhibitor

    International Nuclear Information System (INIS)

    Ogura, Kenji; Shiga, Takanori; Yokochi, Masashi; Yuzawa, Satoru; Burke, Terrence R.; Inagaki, Fuyuhiko

    2008-01-01

    The solution structure of the growth factor receptor-bound protein 2 (Grb2) SH2 domain complexed with a high-affinity inhibitor containing a non-phosphorus phosphate mimetic within a macrocyclic platform was determined by nuclear magnetic resonance (NMR) spectroscopy. Unambiguous assignments of the bound inhibitor and intermolecular NOEs between the Grb2 SH2 domain and the inhibitor was accomplished using perdeuterated Grb2 SH2 protein. The well-defined solution structure of the complex was obtained and compared to those by X-ray crystallography. Since the crystal structure of the Grb2 SH2 domain formed a domain-swapped dimer and several inhibitors were bound to a hinge region, there were appreciable differences between the solution and crystal structures. Based on the binding interactions between the inhibitor and the Grb2 SH2 domain in solution, we proposed a design of second-generation inhibitors that could be expected to have higher affinity

  16. Low resolution solution structure of the Apo form of Escherichia coli haemoglobin protease Hbp.

    NARCIS (Netherlands)

    scott, D.J.; Grossman, J.G.; Tame, J.R.H.; Byron, O.; Wilson, K.S.; Otto, B.R.

    2002-01-01

    We have studied the solution properties of the apo form of the haemoglobin protease or "haemoglobinase", Hbp, a principal component of an important iron acquisition system in pathogenic Escherichia coli. Experimental determination of secondary structure content from circular dichroism (CD)

  17. Structural properties of star-like dendrimers in solution

    International Nuclear Information System (INIS)

    Rathgeber, S.; Gast, A.P.; Hedrick, J.L.

    2002-01-01

    We measured the form factor of star-like poly-ε-caprolactone dendrimers under good solvent conditions with small-angle neutron scattering (SANS). The parameters varied in the experiment were the dendrimer generation g=1,2,3 and the number of segments between the branching units n=5,10,15,20. The results are discussed in the frame work of the Beaucage model from which we cannot only derive the radius of gyration R g of the dendrimers but also their fractal dimensions. Decreasing the number of spacer units between the branching points results in a strong stretching of the dendrons. The fractal dimension increases monotonically with increasing generation and spacer number between the limit expected for a low-functionality star P∼5/3 (loose, polymeric structure) and that expected for a high-functionality star P∼3 (compact shape). (orig.)

  18. Structure of Matter An Introductory Course with Problems and Solutions

    CERN Document Server

    Rigamonti, Attilio

    2009-01-01

    This is the second edition of this textbook, the original of which was published in 2007. Initial undergraduate studies in physics are usually in an organized format devoted to elementary aspects, which is then followed by advanced programmes in specialized fields. A difficult task is to provide a formative introduction in the early period, suitable as a base for courses more complex, thus bridging the wide gap between elementary physics and topics pertaining to research activities. This textbook remains an endeavour toward that goal, and is based on a mixture of simplified institutional theory and solved problems. In this way, the hope is to provide physical insight, basic knowledge and motivation, without impeding advanced learning. The choice has been to limit the focus to key concepts and to those aspects most typical of atoms, molecules and compounds, by looking at the basic, structural components, without paying detailed attention to the properties possessed by them. Problems are intertwined with formal...

  19. Structure of Matter An Introductory Course with Problems and Solutions

    CERN Document Server

    Rigamonti, Attilio

    2007-01-01

    This is the second edition of this textbook, the original of which was published in 2007. Initial undergraduate studies in physics are usually in an organized format devoted to elementary aspects, which is then followed by advanced programmes in specialized fields. A difficult task is to provide a formative introduction in the early period, suitable as a base for courses more complex, thus bridging the wide gap between elementary physics and topics pertaining to research activities. This textbook remains an endeavour toward that goal, and is based on a mixture of simplified institutional theory and solved problems. In this way, the hope is to provide physical insight, basic knowledge and motivation, without impeding advanced learning. The choice has been to limit the focus to key concepts and to those aspects most typical of atoms, molecules and compounds, by looking at the basic, structural components, without paying detailed attention to the properties possessed by them. Problems are intertwined with formal...

  20. Molecular structure, vibrational spectra and quantum chemical MP2/DFT studies toward the rational design of hydroxyurea imprinted polymer

    Science.gov (United States)

    Prasad, Bhim Bali; Rai, Garima

    2013-03-01

    In this study, both experimental and theoretical vibrational spectra of template (hydroxyurea, HU), monomer (N-(4,6-bisacryloyl amino-[1,3,5] triazine-2-yl-)-acryl amide, TAT), and HU-TAT complexes were compared and these were respectively found to be in good agreement. Binding energies of HU, when complexed with different monomers, were computed using second order Moller Plesset theory (MP2) at 6-311++G(d,p) level both in the gas as well as solution phases. HU is an antineoplastic agent extensively being used in the treatment of polycythaemia Vera and thrombocythemia. It is also used to reduce the frequency of painful attacks in sickle cell anemia. It has antiretroviral property in disease like AIDS. All spectral characterizations were made using Density Functional Theory (DFT) at B3LYP employing 6-31+g(2d, 2p) basis set. The theoretical values for 13C and 1H NMR chemical shifts were found to be in accordance with the corresponding experimental values. Of all different monomers studied for the synthesis of molecularly imprinted polymer (MIP) systems, the monomer TAT (2 mol) was typically found to have a best binding score requisite for complexation with HU (1 mol) at the ground state.

  1. Moessbauer and positron annihilation studies of structural modifications of hemoglobin in solution

    International Nuclear Information System (INIS)

    Oshtrakh, M.I.; Kopelyan, E.A.; Semionkin, V.A.

    1995-01-01

    Structural modifications of human adult oxyhemoglobin in concentrated solution were studied by Moessbauer and positron life-time spectroscopies. The effects of non-sterile degradation and irradiation by γ-rays were compared by both techniques. It was found that positron annihilation parameters were sensitive to the structural modifications of hemoglobin molecules in solution and could be related with the conformational states of hemoglobin. (author)15 refs.; 3 tabs

  2. Rational design, synthesis, biologic evaluation, and structure-activity relationship studies of novel 1-indanone alpha(1)-adrenoceptor antagonists.

    Science.gov (United States)

    Li, Minyong; Xia, Lin

    2007-11-01

    In the present report, a novel series of 1-indanone alpha(1)-adrenoceptor antagonists were designed and synthesized based on 3D-pharmacophore model. Their in vitro alpha(1)-adrenoceptor antagonistic assay showed that three compounds (2a, 2m, and 2o) had similar or improved alpha(1)-adrenoceptor antagonistic activities relative to the positive control prazosin. Based on these results, a three-dimensional quantitative structure-activity relationship study was performed using a Self-Organizing Molecular Field Analysis method to provide insight for the future development of alpha(1)-adrenoceptor antagonists.

  3. Correction: Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si- and B12Si2: a rationalization using a cylinder model.

    Science.gov (United States)

    Van Duong, Long; Nguyen, Minh Tho

    2016-08-28

    Correction for 'Electronic structure of the boron fullerene B 14 and its silicon derivatives B 13 Si + , B 13 Si - and B 12 Si 2 : a rationalization using a cylinder model' by Long Van Duong et al., Phys. Chem. Chem. Phys., 2016, 18, 17619-17626.

  4. Influence of organobentonite structure on toluene adsorption from water solution

    Directory of Open Access Journals (Sweden)

    Nuria Vidal

    2012-12-01

    Full Text Available Due to increase water pollution by organic compound derived from hydrocarbons such as toluene, several alternative technologies for remediation of polluted water have been originated. In this work natural bentonites were modified with cetyltrimethylammonium (CTMA+ for obtaining organophilic bentonites. The obtained CTMA-bentonites would be suitable for use as adsorbents of toluene present in water. The influence of structural characteristics of CTMA-bentonites on their adsorption capacity was studied. It was shown that adsorption of toluene depended on homogeneous interlayer space associated with arrangements of CTMA+ paraffin-monolayer and bilayer models, accompanied by a high degree ordering of the carbon chain of organic cation in both arrangements. However, packing density would not have an evident influence on the retention capacity of these materials. The solids obtained were characterized by chemical analysis, X-ray diffractions and infrared spectroscopy. Toluene adsorption was measured by UV-visible spectrophotometer. Adsorption capacity was studied by determining adsorption isotherms and adsorption coefficient calculation. The adsorption isotherms were straight-line indicating a partition phenomenon of toluene between the aqueous and organic phase present in organophilic bentonites.

  5. Towards a classification of rational Hopf algebras

    International Nuclear Information System (INIS)

    Fuchs, J.; Ganchev, A.; Vecsernyes, P.

    1994-02-01

    Rational Hopf algebras, i.e. certain quasitriangular weak quasi-Hopf *-algebras, are expected to describe the quantum symmetry of rational field theories. In this paper methods are developed which allow for a classification of all rational Hopf algebras that are compatible with some prescribed set of fusion rules. The algebras are parametrized by the solutions of the square, pentagon and hexagon identities. As examples, we classify all solutions for fusion rules with not more than three sectors, as well as for the level three affine A 1 (1) fusion rules. We also establish several general properties of rational Hopf algebras and present a graphical description of the coassociator in terms of labelled tetrahedra. The latter construction allows to make contact with conformal field theory fusing matrices and with invariants of three-manifolds and topological lattice field theory. (orig.)

  6. Small-angle X-Ray analysis of macromolecular structure: the structure of protein NS2 (NEP) in solution

    Science.gov (United States)

    Shtykova, E. V.; Bogacheva, E. N.; Dadinova, L. A.; Jeffries, C. M.; Fedorova, N. V.; Golovko, A. O.; Baratova, L. A.; Batishchev, O. V.

    2017-11-01

    A complex structural analysis of nuclear export protein NS2 (NEP) of influenza virus A has been performed using bioinformatics predictive methods and small-angle X-ray scattering data. The behavior of NEP molecules in a solution (their aggregation, oligomerization, and dissociation, depending on the buffer composition) has been investigated. It was shown that stable associates are formed even in a conventional aqueous salt solution at physiological pH value. For the first time we have managed to get NEP dimers in solution, to analyze their structure, and to compare the models obtained using the method of the molecular tectonics with the spatial protein structure predicted by us using the bioinformatics methods. The results of the study provide a new insight into the structural features of nuclear export protein NS2 (NEP) of the influenza virus A, which is very important for viral infection development.

  7. On the structure of generalized monopole solutions in gauge-theories

    International Nuclear Information System (INIS)

    Horvath, Z.; Palla, L.

    1976-01-01

    A method is presented for constructing generalized 't Hooft monopole solutions in a gauge theory with an arbitrary gauge group. Restrictions arising from the condition of finite energy are derived. The radial oscillation of the solution is discussed. Using this method all the SU(3) solutions known in the literature are reproduced. Finite energy monopoles possessing magnetic charge in the range g 0 0 0 are found in SU(N) gauge theories. Different charge quantization conditions are analyzed to understand the structure of the solutions. (Auth.)

  8. Structure discrimination for the C-terminal domain of Escherichia coli trigger factor in solution

    International Nuclear Information System (INIS)

    Yao Yong; Bhabha, Gira; Kroon, Gerard; Landes, Mindy; Dyson, H. Jane

    2008-01-01

    NMR measurements can give important information on solution structure, without the necessity for a full-scale solution structure determination. The C-terminal protein binding domain of the ribosome-associated chaperone protein trigger factor is composed of non-contiguous parts of the polypeptide chain, with an interpolated prolyl isomerase domain. A construct of the C-terminal domain of Escherichia coli trigger factor containing residues 113-149 and 247-432, joined by a Gly-Ser-Gly-Ser linker, is well folded and gives excellent NMR spectra in solution. We have used NMR measurements on this construct, and on a longer construct that includes the prolyl isomerase domain, to distinguish between two possible structures for the C-terminal domain of trigger factor, and to assess the behavior of the trigger factor C-terminal domain in solution. Two X-ray crystal structures, of intact trigger factor from E. coli (Ferbitz et al., Nature 431:590-596, 2004), and of a truncated trigger factor from Vibrio cholerae (Ludlam et al., Proc Natl Acad Sci USA 101:13436-13441, 2004) showed significant differences in the structure of the C-terminal domain, such that the two structures could not be superimposed. We show using NMR chemical shifts and long range nuclear Overhauser effects that the secondary and tertiary structure of the E. coli C-terminal domain in solution is consistent with the crystal structure of the E. coli trigger factor and not with the V. cholerae protein. Given the similarity of the amino acid sequences of the E. coli and V. cholerae proteins, it appears likely that the structure of the V. cholerae protein has been distorted as a result of truncation of a 44-amino acid segment at the C-terminus. Analysis of residual dipolar coupling measurements shows that the overall topology of the solution structure is completely inconsistent with both structures. Dynamics analysis of the C-terminal domain using T 1 , T 2 and heteronuclear NOE parameters show that the protein is

  9. Establishing a pricing structure for software products : Case study: Viope Solutions Oy

    OpenAIRE

    Nguyen, Tram

    2013-01-01

    This thesis is a case study that explores how to establish a pricing structure for software products. The objective is to provide a guideline to establish a pricing structure for Viope Solutions Oy. A new pricing structure is crucial for the company due to recent changes in its business such as internationalisation and new product launches. The literature review introduces five attributes of a pricing structure. They are the unit definition, price determination, price segmentation, versio...

  10. Structure and Supersaturation of Highly Concentrated Solutions of Buckyball in 1-Butyl-3-Methylimidazolium Tetrafluoroborate

    DEFF Research Database (Denmark)

    Fileti, E. E.; Chaban, V. V.

    2014-01-01

    Solubilization of fullerenes is of high interest because of their wide usage in both fundamental research and numerous applications. This paper reports molecular dynamics (MD) simulations of saturated and supersaturated solutions of C-60 in 1-butyl-3-methylimidazolium tetrafluoroborate, [C4C1IM......-long real-time dynamics. The ion-molecular structure patterns in saturated and supersaturated solutions are distinguished in terms of radial distribution functions and cluster analysis of the solute particles. The cation separated solute pair is found to be a common structure in both saturated......][BF4], room-temperature ionic liquid (RTIL). The simulations cover a wide range of temperatures between 280 and 500 K at ambient pressure. Unlike in simpler solvents, C-60 in [C4C1IM][BF4] forms highly supersaturated solutions, whose internal arrangement remains unaltered during nearly a microsecond...

  11. Analytic aspects of rational conformal field theories

    International Nuclear Information System (INIS)

    Kiritsis, E.B.; Lawrence Berkeley Lab., CA

    1990-01-01

    The problem of deriving linear differential equations for correlation functions of Rational Conformal Field Theories is considered. Techniques from the theory of fuchsian differential equations are used to show that knowledge of the central charge, dimensions of primary fields and fusion rules are enough to fix the differential equations for one- and two-point functions on the tours. Any other correlation function can be calculated along similar lines. The results settle the issue of 'exact solution' of rational conformal field theories. (orig.)

  12. Robust, high-throughput solution structural analyses by small angle X-ray scattering (SAXS)

    Energy Technology Data Exchange (ETDEWEB)

    Hura, Greg L.; Menon, Angeli L.; Hammel, Michal; Rambo, Robert P.; Poole II, Farris L.; Tsutakawa, Susan E.; Jenney Jr, Francis E.; Classen, Scott; Frankel, Kenneth A.; Hopkins, Robert C.; Yang, Sungjae; Scott, Joseph W.; Dillard, Bret D.; Adams, Michael W. W.; Tainer, John A.

    2009-07-20

    We present an efficient pipeline enabling high-throughput analysis of protein structure in solution with small angle X-ray scattering (SAXS). Our SAXS pipeline combines automated sample handling of microliter volumes, temperature and anaerobic control, rapid data collection and data analysis, and couples structural analysis with automated archiving. We subjected 50 representative proteins, mostly from Pyrococcus furiosus, to this pipeline and found that 30 were multimeric structures in solution. SAXS analysis allowed us to distinguish aggregated and unfolded proteins, define global structural parameters and oligomeric states for most samples, identify shapes and similar structures for 25 unknown structures, and determine envelopes for 41 proteins. We believe that high-throughput SAXS is an enabling technology that may change the way that structural genomics research is done.

  13. Many faces of rationality: Implications of the great rationality debate for clinical decision-making.

    Science.gov (United States)

    Djulbegovic, Benjamin; Elqayam, Shira

    2017-10-01

    -rich circumstances other types of rationality, informed by human cognitive architecture and driven by intuition and emotions such as the aim to minimize regret, may provide better solution to the problem at hand. The choice of theory under which we operate is important as it determines both policy and our individual decision-making. © 2017 The Authors Journal of Evaluation in Clinical Practice Published by John Wiley & Sons Ltd.

  14. Bounded Rationality and Budgeting

    OpenAIRE

    Ibrahim, Mukdad

    2016-01-01

    This article discusses the theory of bounded rationality which had been introduced by Herbert Simon in the 1950s. Simon introduced the notion of bounded rationality stating that while decision-makers strive for rationality, they are limited by the effect of the environment, their information process capacity and by the constraints on their information storage and retrieval capabilities. Moreover, this article tries to specifically blend this notion into budgeting, using the foundations of inc...

  15. Rational Multiparty Computation

    OpenAIRE

    Wallrabenstein, John Ross

    2014-01-01

    The field of rational cryptography considers the design of cryptographic protocols in the presence of rational agents seeking to maximize local utility functions. This departs from the standard secure multiparty computation setting, where players are assumed to be either honest or malicious. ^ We detail the construction of both a two-party and a multiparty game theoretic framework for constructing rational cryptographic protocols. Our framework specifies the utility function assumptions neces...

  16. Determinants of Actor Rationality

    DEFF Research Database (Denmark)

    Ellegaard, Chris

    Industrial companies must exercise influence on their suppliers (or supplier actors). Actor rationality is a central theme connected to this management task. In this article, relevant literature is studied with the purpose of shedding light on determinants of actor rationality. Two buyer-supplier...... relations are investigated in a multiple case study, leading to the proposal of various additional factors that determine and shape actor rationality. Moreover a conceptual model of rationality determinants in the buyer-supplier relation is proposed, a model that may help supply managers analyse...

  17. Angular correlations of photons from solution diffraction at a free-electron laser encode molecular structure

    International Nuclear Information System (INIS)

    Mendez, Derek; Watkins, Herschel; Qiao, Shenglan; Raines, Kevin S.; Lane, Thomas J.

    2016-01-01

    During X-ray exposure of a molecular solution, photons scattered from the same molecule are correlated. If molecular motion is insignificant during exposure, then differences in momentum transfer between correlated photons are direct measurements of the molecular structure. In conventional small- and wide-angle solution scattering, photon correlations are ignored. This report presents advances in a new biomolecular structural analysis technique, correlated X-ray scattering (CXS), which uses angular intensity correlations to recover hidden structural details from molecules in solution. Due to its intense rapid pulses, an X-ray free electron laser (XFEL) is an excellent tool for CXS experiments. A protocol is outlined for analysis of a CXS data set comprising a total of half a million X-ray exposures of solutions of small gold nanoparticles recorded at the Spring-8 Ångström Compact XFEL facility (SACLA). From the scattered intensities and their correlations, two populations of nanoparticle domains within the solution are distinguished: small twinned, and large probably non-twinned domains. Finally, it is shown analytically how, in a solution measurement, twinning information is only accessible via intensity correlations, demonstrating how CXS reveals atomic-level information from a disordered solution of like molecules.

  18. 3D structure of individual nanocrystals in solution by electron microscopy

    Science.gov (United States)

    Park, Jungwon; Elmlund, Hans; Ercius, Peter; Yuk, Jong Min; Limmer, David T.; Chen, Qian; Kim, Kwanpyo; Han, Sang Hoon; Weitz, David A.; Zettl, A.; Alivisatos, A. Paul

    2015-07-01

    Knowledge about the synthesis, growth mechanisms, and physical properties of colloidal nanoparticles has been limited by technical impediments. We introduce a method for determining three-dimensional (3D) structures of individual nanoparticles in solution. We combine a graphene liquid cell, high-resolution transmission electron microscopy, a direct electron detector, and an algorithm for single-particle 3D reconstruction originally developed for analysis of biological molecules. This method yielded two 3D structures of individual platinum nanocrystals at near-atomic resolution. Because our method derives the 3D structure from images of individual nanoparticles rotating freely in solution, it enables the analysis of heterogeneous populations of potentially unordered nanoparticles that are synthesized in solution, thereby providing a means to understand the structure and stability of defects at the nanoscale.

  19. Nanoparticle imaging. 3D structure of individual nanocrystals in solution by electron microscopy.

    Science.gov (United States)

    Park, Jungwon; Elmlund, Hans; Ercius, Peter; Yuk, Jong Min; Limmer, David T; Chen, Qian; Kim, Kwanpyo; Han, Sang Hoon; Weitz, David A; Zettl, A; Alivisatos, A Paul

    2015-07-17

    Knowledge about the synthesis, growth mechanisms, and physical properties of colloidal nanoparticles has been limited by technical impediments. We introduce a method for determining three-dimensional (3D) structures of individual nanoparticles in solution. We combine a graphene liquid cell, high-resolution transmission electron microscopy, a direct electron detector, and an algorithm for single-particle 3D reconstruction originally developed for analysis of biological molecules. This method yielded two 3D structures of individual platinum nanocrystals at near-atomic resolution. Because our method derives the 3D structure from images of individual nanoparticles rotating freely in solution, it enables the analysis of heterogeneous populations of potentially unordered nanoparticles that are synthesized in solution, thereby providing a means to understand the structure and stability of defects at the nanoscale. Copyright © 2015, American Association for the Advancement of Science.

  20. [Rational use of medicines].

    Science.gov (United States)

    Helali, A

    2006-12-01

    Every body speaks about inappropriate use of medicines and each one gives his own explanation. Politicians are telling about the waste of medicines and the money of their national budget. Citizens are saying that the physicians prescribe more than necessary for treatment and blame them as one part of the financial burden weighting on their family budget. Physicians give different explanation and think that the rational use of medicines is a sort of pressure to limit their freedom to prescribe what it seems to them necessary and better for their patients. Pharmacists dispensing medicines consider the prescription as a physician's prerogative and prefer to stay neutral in this debate. Within this large range of opinions, it is difficult to find general consensus, so that every body take care to not declare his proper opinion about the subject, the causes and the adequate solutions. Finally no changes take place in this issue. However, neither the government as responsible for the citizen's health, nor the health professionals and international organisations, are facing their complete obligations toward the populations by ensuring to them that the medicines are administered according to the health need of the patients, efficacious and safe , in doses that meet their own individual requirements, for an adequate period of time, and at the lower cost, and be secured against misuse by the pharmacist before the delivery to the patients. This is a worthwhile programme, but unfortunately without designate takers or promoters until now.

  1. Augmentation of DAA Staggered – Solution Equations in Underwater Shock Problems for Singular Structural Mass Matrices

    OpenAIRE

    DeRuntz Jr., John A.

    2005-01-01

    The numerical solution of underwater shock fluid – structure interaction problems using boundary element/finite element techniques became tractable through the development of the family of Doubly Asymptotic Approximations (DAA). Practical implementation of the method has relied on the so-called augmentation of the DAA equations. The fluid and structural systems are respectively coupled by the structural acceleration vector in the surface normal direction on the right hand side of the DAA equa...

  2. In Situ Structural Characterization of Ferric Iron Dimers in Aqueous Solutions

    DEFF Research Database (Denmark)

    Zhu, Mengqiang; Puls, Brendan W.; Frandsen, Cathrine

    2013-01-01

    The structure of ferric iron (Fe3+) dimers in aqueous solutions has long been debated. In this work, we have determined the dimer structure in situ in aqueous solutions using extended X-ray absorption fine structure (EXAFS) spectroscopy. An Fe K-edge EXAFS analysis of 0.2 M ferric nitrate solutions...... at pH 1.28–1.81 identified a Fe–Fe distance at ∼3.6 Å, strongly indicating that the dimers take the μ-oxo form. The EXAFS analysis also indicates two short Fe–O bonds at ∼1.80 Å and ten long Fe–O bonds at ∼2.08 Å, consistent with the μ-oxo dimer structure. The scattering from the Fe–Fe paths interferes...... confirmed by Mössbauer analyses of analogous quick frozen solutions. This work also explores the electronic structure and the relative stability of the μ-oxo dimer in a comparison to the dihydroxo dimer using density function theory (DFT) calculations. The identification of such dimers in aqueous solutions...

  3. Three Cyanide-Bridged One-Dimensional Single Chain Co"I"I"I-Mn"I"I Complexes: Rational Design, Synthesis, Crystal Structures and Magnetic Properties

    International Nuclear Information System (INIS)

    Zhang, Daopeng; Zhao, Zengdian; Wang, Ping; Chen, Xia

    2012-01-01

    Two pyridinecarboxamide dicyanidecobalt(III) building blocks and two mononuclear seven-coordinated macrocycle manganese(II) compounds have been rationally selected to assemble cyanide-bridged heterobimetallic complexes, resulting in three cyanide-bridged Co"I"I"I-Mn"I"I complexes. Single X-ray diffraction analysis show that these complexes {[Mn(L"1)][Co(bpb)]}ClO_4·CH_3OH·0.5H_2O (1), {[Mn(L"2)][Co(bpb)]}ClO_4·0.5CH_3OH (2) and {[Mn(L"1)][Cobpmb]}ClO_4·H_2O (3) (L"1 = 3,6-diazaoctane-1,8-diamine, L"2 = 3,6-dioxaoctano-1,8- diamine: bpb"2"- = 1,2-bis(pyridine-2-carboxamido)benzenate, bpmb"2"- = 1,2-bis(pyridine-2-carboxamido)-4- methyl-benzenate) all present predictable one-dimensional single chain structures. The molecular structures of these one-dimensional complexes consists of alternating units of [Mn(L)]"2"+ (L = L"1 or L"2) and [Co(L')(CN)_2]"- (L' = bpb"2"-, or bpmb"2"-), forming a cyanide-bridged cationic polymeric chain with free ClO_4"- as the balance anion. The coordination geometry of manganese(II) ion in the three one-dimensional complexes is a slightly distorted pentagonal-bipyrimidal with two cyanide nitrogen atoms at the trans positions and N_5 or N_3O_2 coordinating mode at the equatorial plane from ligand L"1 or L"2. Investigation over magnetic properties of these complexes reveals that the very weak magnetic coupling between neighboring Mn(II) ions connected by the diamagnetic dicyanidecobalt(III) building block. A best-fit to the magnetic susceptibility of complex 1 leads to the magnetic coupling constants J = .0.084(3) cm"-"1

  4. Generalized NLS hierarchies from rational W algebras

    International Nuclear Information System (INIS)

    Toppan, F.

    1993-11-01

    Finite rational W algebras are very natural structures appearing in coset constructions when a Kac-Moody subalgebra is factored out. The problem of relating these algebras to integrable hierarchies of equations is studied by showing how to associate to a rational W algebra its corresponding hierarchy. Two examples are worked out, the sl(2)/U(1) coset, leading to the Non-Linear Schroedinger hierarchy, and the U(1) coset of the Polyakov-Bershadsky W algebra, leading to a 3-field representation of the KP hierarchy already encountered in the literature. In such examples a rational algebra appears as algebra of constraints when reducing a KP hierarchy to a finite field representation. This fact arises the natural question whether rational algebras are always associated to such reductions and whether a classification of rational algebras can lead to a classification of the integrable hierarchies. (author). 19 refs

  5. Many faces of rationality: Implications of the great rationality debate for clinical decision‐making

    Science.gov (United States)

    Elqayam, Shira

    2017-01-01

    making, whereas in the context‐rich circumstances other types of rationality, informed by human cognitive architecture and driven by intuition and emotions such as the aim to minimize regret, may provide better solution to the problem at hand. The choice of theory under which we operate is important as it determines both policy and our individual decision‐making. PMID:28730671

  6. Structure solution of DNA-binding proteins and complexes with ARCIMBOLDO libraries

    Energy Technology Data Exchange (ETDEWEB)

    Pröpper, Kevin [University of Göttingen, (Germany); Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Meindl, Kathrin; Sammito, Massimo [Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Dittrich, Birger; Sheldrick, George M. [University of Göttingen, (Germany); Pohl, Ehmke, E-mail: ehmke.pohl@durham.ac.uk [Durham University, (United Kingdom); Usón, Isabel, E-mail: ehmke.pohl@durham.ac.uk [Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Institucio Catalana de Recerca i Estudis Avancats (ICREA), (Spain); University of Göttingen, (Germany)

    2014-06-01

    The structure solution of DNA-binding protein structures and complexes based on the combination of location of DNA-binding protein motif fragments with density modification in a multi-solution frame is described. Protein–DNA interactions play a major role in all aspects of genetic activity within an organism, such as transcription, packaging, rearrangement, replication and repair. The molecular detail of protein–DNA interactions can be best visualized through crystallography, and structures emphasizing insight into the principles of binding and base-sequence recognition are essential to understanding the subtleties of the underlying mechanisms. An increasing number of high-quality DNA-binding protein structure determinations have been witnessed despite the fact that the crystallographic particularities of nucleic acids tend to pose specific challenges to methods primarily developed for proteins. Crystallographic structure solution of protein–DNA complexes therefore remains a challenging area that is in need of optimized experimental and computational methods. The potential of the structure-solution program ARCIMBOLDO for the solution of protein–DNA complexes has therefore been assessed. The method is based on the combination of locating small, very accurate fragments using the program Phaser and density modification with the program SHELXE. Whereas for typical proteins main-chain α-helices provide the ideal, almost ubiquitous, small fragments to start searches, in the case of DNA complexes the binding motifs and DNA double helix constitute suitable search fragments. The aim of this work is to provide an effective library of search fragments as well as to determine the optimal ARCIMBOLDO strategy for the solution of this class of structures.

  7. A new construction of rational electromagnetic knots

    Science.gov (United States)

    Lechtenfeld, Olaf; Zhilin, Gleb

    2018-06-01

    We set up a correspondence between solutions of the Yang-Mills equations on R ×S3 and in Minkowski spacetime via de Sitter space. Some known Abelian and non-Abelian exact solutions are rederived. For the Maxwell case we present a straightforward algorithm to generate an infinite number of explicit solutions, with fields and potentials in Minkowski coordinates given by rational functions of increasing complexity. We illustrate our method with a nontrivial example.

  8. Rationality and institutions : an inquiry into the normative implications of rational choice theory

    OpenAIRE

    Engelen, Bart

    2007-01-01

    I aim to analyze in this dissertation what a desirable basic institutional structure looks like from the perspective of rationality. While the main topic is thus normative in nature, I start by clarifying in the first part what the notion of rationality exactly entails. I do so by focusing explicitly on the economic conception of rationality, according to which a rational individual is motivated to serve his self-interest on the basis of cost-benefit calculations. Such a Homo Economicus is ch...

  9. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Erenburg, S.B. E-mail: simon@che.nsk.su; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N

    2000-06-21

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested.

  10. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    International Nuclear Information System (INIS)

    Erenburg, S.B.; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N.

    2000-01-01

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested

  11. Electronic structure tautomerism, and mechanism of H-D exchange in imidazole aqueous solutions

    International Nuclear Information System (INIS)

    Borisov, Yu.A.; Vorob'eva, N.P.; Abronin, I.A.; Kolomiets, A.F.

    1988-01-01

    The imidazole electronic structure in a gaseous phase is studied taking into account the influence of solvation effects in aqueous solutions. Possible mechanisms of tautomeric transformations and H-D exchange reactions with water molecules are discussed. Using the quantum chemistry methods, it is shown that the intramolecular mechanism of imidazole isomerization in the gaseous phase and the aqueous solution is unprofitable, and the intermolecular mechanism can proceed through the stage of protonated and carbene form formation

  12. Standby Gasoline Rationing Plan

    Energy Technology Data Exchange (ETDEWEB)

    None

    1980-06-01

    The final rules adopted by the President for a Standby Gasoline Rationing Plan are presented. The plan provides that eligibility for ration allotments will be determined primarily on the basis of motor vehicle registrations, taking into account historical differences in the use of gasoline among states. The regulations also provide authority for supplemental allotments to firms so that their allotment will equal a specified percentage of gasoline use during a base period. Priority classifications, i.e., agriculture, defense, etc., are established to assure adequate gasoline supplies for designated essential services. Ration rights must be provided by end-users to their suppliers for each gallon sold. DOE will regulate the distribution of gasoline at the wholesale level according to the transfer by suppliers of redeemed ration rights and the gasoline allocation regulations. Ration rights are transferable. A ration banking system is created to facilitate transfers of ration rights. Each state will be provided with a reserve of ration rights to provide for hardship needs and to alleviate inequities. (DC)

  13. Electricity rationing and public response

    International Nuclear Information System (INIS)

    Souza, Leonardo Rocha; Soares, Lacir Jorge

    2007-01-01

    This paper studies the electricity load demand behavior during the 2001 rationing period, which was implemented because of the Brazilian energy crisis. The hourly data refers to a utility situated in the southeast of the country. We use the model proposed by Soares and Souza [Soares, L.J. and Souza, L.R. (2006), 'Forecasting electricity demand using generalized long memory', International Journal of Forecasting, 22, 17-28.], making use of generalized long memory to model the seasonal behavior of the load. The rationing period is shown to have imposed a structural break in the series, decreasing the load at about 20%. Even so, the forecast accuracy is decreased only marginally, and the forecasts rapidly readapt to the new situation. The structural break, as well as the forecast errors from this model, also permits verifying the public response to pieces of information released regarding the crisis. (Author)

  14. [Structure of crambin in solution, crystal and in the trajectories of molecular dynamics simulations].

    Science.gov (United States)

    Abaturov, L V; Nosova, N G

    2013-01-01

    The mechanisms of the three-dimensional crambin structure alterations in the crystalline environments and in the trajectories of the molecular dynamics simulations in the vacuum and crystal surroundings have been analyzed. In the crystalline state and in the solution the partial regrouping of remote intramolecular packing contacts, involved in the formation and stabilization of the tertiary structure of the crambin molecule, occurs in NMR structures. In the crystalline state it is initiated by the formation of the intermolecular contacts, the conformational influence of its appearance is distributed over the structure. The changes of the conformations and positions of the residues of the loop segments, where the intermolecular contacts of the crystal surroundings are preferably concentrated, are most observable. Under the influence of these contacts the principal change of the regular secondary structure of crambin is taking place: extension of the two-strand beta structure to the three-strand structure with the participation of the single last residue N46 of the C-terminal loop. In comparison with the C-terminal loop the more profound changes are observed in the conformation and the atomic positions of the backbone atoms and in the solvent accessibility of the residues of the interhelical loop. In the solution of the ensemble of the 8 NMR structures relative accessibility to the solvent differs more noticeably also in the region of the loop segments and rather markedly in the interhelical loop. In the crambin cryogenic crystal structures the positions of the atoms of the backbone and/or side chain of 14-18 of 46 residues are discretely disordered. The disorganizations of at least 8 of 14 residues occur directly in the regions of the intermolecular contacts and another 5 residues are disordered indirectly through the intramolecular contacts with the residues of the intermolecular contacts. Upon the molecular dynamics simulation in the vacuum surrounding as in the

  15. An efficient closed-form solution for acoustic emission source location in three-dimensional structures

    Directory of Open Access Journals (Sweden)

    Xibing Li

    2014-02-01

    Full Text Available This paper presents an efficient closed-form solution (ECS for acoustic emission(AE source location in three-dimensional structures using time difference of arrival (TDOA measurements from N receivers, N ≥ 6. The nonlinear location equations of TDOA are simplified to linear equations. The unique analytical solution of AE sources for unknown velocity system is obtained by solving the linear equations. The proposed ECS method successfully solved the problems of location errors resulting from measured deviations of velocity as well as the existence and multiplicity of solutions induced by calculations of square roots in existed close-form methods.

  16. Hydrogen-bonded structure in highly concentrated aqueous LiBr solutions

    International Nuclear Information System (INIS)

    Imano, Masahiro; Kameda, Yasuo; Usuki, Takeshi; Uemura, Osamu

    2001-01-01

    Neutron diffraction measurements were carried out for H/D isotopically substituted aqueous 10, 25 and 33 mol% LiBr solutions in order to obtain structural information on the intermolecular hydrogen bonds among water molecules in highly concentrated aqueous solutions. Observed scattering cross sections for D 2 O (99.9 % D), 0 H 2 O(35.9 % D) and 0-2 H 2 O(68.0 % D) solutions were combined to deduce partial structure factors, a HH (Q), a XH (Q) and a XX (Q) (X: O, Br and Li). The least squares fitting analysis was applied to the observed partial structure factors to determine the nearest neighbor interatomic distance, root-mean-square amplitude and coordination number. Intermolecular distances, r OH =1.91(1) A, r HH =2.38(1) A and r OO =3.02(1) A, between the nearest neighbor water molecules, were obtained for the 10 mol% LiBr solution. On the other hand, the intermolecular O···H interaction was found to almost disappear in concentrated 25 and 33 mol% LiBr solutions. The result implies that the hydrogen-bonded network is completely broken in highly concentrated aqueous LiBr solutions. (author)

  17. Two Concepts of Rationality

    Directory of Open Access Journals (Sweden)

    Danny Frederick

    2010-02-01

    Full Text Available The dominant tradition in Western philosophy sees rationality as dictating. Thus rationality may require that we believe the best explanation and simple conceptual truths and that we infer in accordance with evident rules of inference. I argue that, given what we know about the growth of knowledge, this authoritarian concept of rationality leads to absurdities and should be abandoned. I then outline a libertarian concept of rationality, derived from Popper, which eschews the dictates and which sees a rational agent as one who questions, criticises, conjectures and experiments. I argue that, while the libertarian approach escapes the absurdities of the authoritarian, it requires two significant developments and an important clarification to be made fully consistent with itself.

  18. Exploring rationality in schizophrenia

    DEFF Research Database (Denmark)

    Revsbech, Rasmus; Mortensen, Erik Lykke; Owen, Gareth

    2015-01-01

    Background Empirical studies of rationality (syllogisms) in patients with schizophrenia have obtained different results. One study found that patients reason more logically if the syllogism is presented through an unusual content. Aims To explore syllogism-based rationality in schizophrenia. Meth...... differences became non-significant. Conclusions When taking intelligence and neuropsychological performance into account, patients with schizophrenia and controls perform similarly on syllogism tests of rationality.......Background Empirical studies of rationality (syllogisms) in patients with schizophrenia have obtained different results. One study found that patients reason more logically if the syllogism is presented through an unusual content. Aims To explore syllogism-based rationality in schizophrenia. Method...... Thirty-eight first-admitted patients with schizophrenia and 38 healthy controls solved 29 syllogisms that varied in presentation content (ordinary v. unusual) and validity (valid v. invalid). Statistical tests were made of unadjusted and adjusted group differences in models adjusting for intelligence...

  19. Irrational Rationality of Terrorism

    Directory of Open Access Journals (Sweden)

    Robert Nalbandov

    2013-12-01

    Full Text Available The present article deals with the ontological problem of applying the rational choice frameworks to the study of terrorism. It testing the application of the rational choice to the “old” (before the end of the Cold War and the “new” (after the end of the Cold War terrorisms. It starts with analyzing the fundamentals of rationality and applies it at two levels: the individual (actors and group (collective via two outlooks: tactical (short-term and strategic (long-term. The main argument of the article is that while the “old” terrorism can be explained by the rational choice theory its “new” version represents a substantial departure from rationality.

  20. Respect for rational autonomy.

    Science.gov (United States)

    Walker, Rebecca L

    2009-12-01

    The standard notion of autonomy in medical ethics does not require that autonomous choices not be irrational. The paper gives three examples of seemingly irrational patient choices and discusses how a rational autonomy analysis differs from the standard view. It then considers whether a switch to the rational autonomy view would lead to overriding more patient decisions but concludes that this should not be the case. Rather, a determination of whether individual patient decisions are autonomous is much less relevant than usually considered in determining whether health care providers must abide by these decisions. Furthermore, respect for rational autonomy entails strong positive requirements of respect for the autonomy of the person as a rational decision maker. The rationality view of autonomy is conceptually stronger than the standard view, allows for a more nuanced understanding of the practical moral calculus involved in respecting patient autonomy, and promotes positive respect for patient autonomy.

  1. Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

    Science.gov (United States)

    Hudait, Arpa; Molinero, Valeria

    2014-06-04

    Atmospheric aerosols have a strong influence on Earth's climate. Elucidating the physical state and internal structure of atmospheric aqueous aerosols is essential to predict their gas and water uptake, and the locus and rate of atmospherically important heterogeneous reactions. Ultrafine aerosols with sizes between 3 and 15 nm have been detected in large numbers in the troposphere and tropopause. Nanoscopic aerosols arising from bubble bursting of natural and artificial seawater have been identified in laboratory and field experiments. The internal structure and phase state of these aerosols, however, cannot yet be determined in experiments. Here we use molecular simulations to investigate the phase behavior and internal structure of liquid, vitrified, and crystallized water-salt ultrafine aerosols with radii from 2.5 to 9.5 nm and with up to 10% moles of ions. We find that both ice crystallization and vitrification of the nanodroplets lead to demixing of pure water from the solutions. Vitrification of aqueous nanodroplets yields nanodomains of pure low-density amorphous ice in coexistence with vitrified solute rich aqueous glass. The melting temperature of ice in the aerosols decreases monotonically with an increase of solute fraction and decrease of radius. The simulations reveal that nucleation of ice occurs homogeneously at the subsurface of the water-salt nanoparticles. Subsequent ice growth yields phase-segregated, internally mixed, aerosols with two phases in equilibrium: a concentrated water-salt amorphous mixture and a spherical cap-like ice nanophase. The surface of the crystallized aerosols is heterogeneous, with ice and solution exposed to the vapor. Free energy calculations indicate that as the concentration of salt in the particles, the advance of the crystallization, or the size of the particles increase, the stability of the spherical cap structure increases with respect to the alternative structure in which a core of ice is fully surrounded by

  2. 1H NMR, 13C NMR and Computational Daft Study of the Solution Structure of 2-Formylcyclohexane-1,3-Dione and its Alkali Metal Salts

    International Nuclear Information System (INIS)

    Szczecinski, P.; Gryff-Keller, A.; Molchanov, S.

    2005-01-01

    Triketones have been known for many years to be efficient inhibitors of (4-hydroxyphenyl)pyruvate dioxygenase (HPPD), an enzyme very important for plants and animals, which catalyzes the tyrosine catabolism. Inhibition of this process has been used for both herbicidal and medical purposes. The mechanism of inhibition of HPPD by triketones is still under investigation. Recently, an almost complete mechanistic model of interaction between the mentioned enzyme and its inhibitor has been proposed. However, some arguments used by the authors to rationalize the proposed mechanism cannot be accepted. Therefore further developing of the investigation in this field is justified. In the present work the solution structure of 2-formylcyclohexane-1,3-dione, a simple molecular model of HPPD inhibitors, has been investigated using 1 H and 13 C NMR spectroscopic methods and theoretical DFT-based calculations. (author)

  3. Solution Structure of LXXLL-related Cofactor Peptide of Orphan Nuclear Receptor FTZ-F1

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Ji Hye; Lee, Chul Jin; Jung, Jin Won; Lee, Weon Tae [Yonsei University, Seoul (Korea, Republic of)

    2012-02-15

    Functional interaction between Drosophila orphan receptor FTZ-F1 (NR5A3) and a segmentation gene product fushi tarazu (FTZ) is crucial for regulating genes related to define the identities of alternate segmental regions in the Drosophila embryo. FTZ binding to the ligand-binding domain (LBD) of FTZ-F1 is of essence in activating its transcription process. We determined solution structures of the cofactor peptide (FTZ{sup PEP}) derived from FTZ by NMR spectroscopy. The cofactor peptide showed a nascent helical conformation in aqueous solution, however, the helicity was increased in the presence of TFE. Furthermore, FTZ{sup PEP} formed α- helical conformation upon FTZ-F1 binding, which provides a receptor bound structure of FTZ{sup PEP}. The solution structure of FTZ{sup PEP} in the presence of FTZ-F1 displays a long stretch of the α-helix with a bend in the middle of helix.

  4. Solution Structure of LXXLL-related Cofactor Peptide of Orphan Nuclear Receptor FTZ-F1

    International Nuclear Information System (INIS)

    Yun, Ji Hye; Lee, Chul Jin; Jung, Jin Won; Lee, Weon Tae

    2012-01-01

    Functional interaction between Drosophila orphan receptor FTZ-F1 (NR5A3) and a segmentation gene product fushi tarazu (FTZ) is crucial for regulating genes related to define the identities of alternate segmental regions in the Drosophila embryo. FTZ binding to the ligand-binding domain (LBD) of FTZ-F1 is of essence in activating its transcription process. We determined solution structures of the cofactor peptide (FTZ PEP ) derived from FTZ by NMR spectroscopy. The cofactor peptide showed a nascent helical conformation in aqueous solution, however, the helicity was increased in the presence of TFE. Furthermore, FTZ PEP formed α- helical conformation upon FTZ-F1 binding, which provides a receptor bound structure of FTZ PEP . The solution structure of FTZ PEP in the presence of FTZ-F1 displays a long stretch of the α-helix with a bend in the middle of helix

  5. A new Riccati equation rational expansion method and its application to (2 + 1)-dimensional Burgers equation

    International Nuclear Information System (INIS)

    Wang Qi; Chen Yong; Zhang Hongqing

    2005-01-01

    In this paper, we present a new Riccati equation rational expansion method to uniformly construct a series of exact solutions for nonlinear evolution equations. Compared with most existing tanh methods and other sophisticated methods, the proposed method not only recover some known solutions, but also find some new and general solutions. The solutions obtained in this paper include rational triangular periodic wave solutions, rational solitary wave solutions and rational wave solutions. The efficiency of the method can be demonstrated on (2 + 1)-dimensional Burgers equation

  6. Small-angle x-ray scattering investigation of the solution structure of troponin C

    International Nuclear Information System (INIS)

    Hubbard, S.R.; Hodgson, K.O.; Doniach, S.

    1988-01-01

    X-ray crystallographic studies of troponin C have revealed a novel protein structure consisting of two globular domains, each containing two Ca 2+ -binding sites, connected via a nine-turn alpha-helix, three turns of which are fully exposed to solvent. Since the crystals were grown at pH approximately 5, it is of interest to determine whether this structure is applicable to the protein in solution under physiological conditions. We have used small-angle x-ray scattering to examine the solution structure of troponin C at pH 6.8 and the effect of Ca 2+ on the structure. The scattering data are consistent with an elongated structure in solution with a radius of gyration of approximately 23.0 A, which is quite comparable to that computed for the crystal structure. The experimental scattering profile and the scattering profile computed from the crystal structure coordinates do, however, exhibit differences at the 40-A level. A weak Ca 2+ -facilitated dimerization of troponin C was observed. The data rule out large Ca 2+ -induced structural changes, indicating rather that the molecule with Ca 2+ bound is only slightly more compact than the Ca 2+ -free molecule

  7. The Staphylococcus aureus extracellular adherence protein (Eap) adopts an elongated but structured conformation in solution.

    Science.gov (United States)

    Hammel, Michal; Nemecek, Daniel; Keightley, J Andrew; Thomas, George J; Geisbrecht, Brian V

    2007-12-01

    The extracellular adherence protein (Eap) of Staphylococcus aureus participates in a wide range of protein-protein interactions that facilitate the initiation and dissemination of Staphylococcal disease. In this report, we describe the use of a multidisciplinary approach to characterize the solution structure of full-length Eap. In contrast to previous reports suggesting that a six-domain isoform of Eap undergoes multimerization, sedimentation equilibrium analytical ultracentrifugation data revealed that a four-domain isoform of Eap is a monomer in solution. In vitro proteolysis and solution small angle X-ray scattering studies both indicate that Eap adopts an extended conformation in solution, where the linkers connecting sequential EAP modules are solvent exposed. Construction of a low-resolution model of full-length Eap using a combination of ab initio deconvolution of the SAXS data and rigid body modeling of the EAP domain crystal structure suggests that full-length Eap may present several unique concave surfaces capable of participating in ligand binding. These results also raise the possibility that such surfaces may be held together by additional interactions between adjacent EAP modules. This hypothesis is supported by a comparative Raman spectroscopic analysis of full-length Eap and a stoichiometric solution of the individual EAP modules, which indicates the presence of additional secondary structure and a greater extent of hydrogen/deuterium exchange protection in full-length Eap. Our results provide the first insight into the solution structure of full-length Eap and an experimental basis for interpreting the EAP domain crystal structures within the context of the full-length molecule. They also lay a foundation for future studies into the structural and molecular bases of Eap-mediated protein-protein interactions with its many ligands.

  8. Recursive solution for dynamic response of one-dimensional structures with time-dependent boundary conditions

    International Nuclear Information System (INIS)

    Abadi, Mohammad Tahaye

    2015-01-01

    A recursive solution method is derived for the transient response of one-dimensional structures subjected to the general form of time dependent boundary conditions. Unlike previous solution methods that assumed the separation of variables, the present method involves formulating and solving the dynamic problems using the summation of two single-argument functions satisfying the motion equation. Based on boundary and initial conditions, a recursive procedure is derived to determine the single-argument functions. Such a procedure is applied to the general form of boundary conditions, and an analytical solution is derived by solving the recursive equation. The present solution method is implemented for base excitation problems, and the results are compared with those of the previous analytical solution and the Finite element (FE) analysis. The FE results converge to the present analytical solution, although considerable error is found in predicting a solution method on the basis of the separation of variables. The present analytical solution predicts the transient response for wave propagation problems in broadband excitation frequencies.

  9. Recursive solution for dynamic response of one-dimensional structures with time-dependent boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Abadi, Mohammad Tahaye [Aerospace Research Institute, Tehran (Iran, Islamic Republic of)

    2015-10-15

    A recursive solution method is derived for the transient response of one-dimensional structures subjected to the general form of time dependent boundary conditions. Unlike previous solution methods that assumed the separation of variables, the present method involves formulating and solving the dynamic problems using the summation of two single-argument functions satisfying the motion equation. Based on boundary and initial conditions, a recursive procedure is derived to determine the single-argument functions. Such a procedure is applied to the general form of boundary conditions, and an analytical solution is derived by solving the recursive equation. The present solution method is implemented for base excitation problems, and the results are compared with those of the previous analytical solution and the Finite element (FE) analysis. The FE results converge to the present analytical solution, although considerable error is found in predicting a solution method on the basis of the separation of variables. The present analytical solution predicts the transient response for wave propagation problems in broadband excitation frequencies.

  10. Solution spectroelectrochemical cell for in situ X-ray absorption fine structure

    International Nuclear Information System (INIS)

    Antonio, M.R.; Soderholm, L.

    1995-01-01

    A purpose-built spectroelectrochemical cell for in situ fluorescence XAFS (X-ray Absorption Fine Structure) measurements of bulk solution species during constant-potential electrolysis is described. The cell performance was demonstrated by the collection of europium L 3 -edge XANES (X-ray Absorption Near Edge Structure) throughout the course of electrolysis of an aqueous solution of EuCl 3 ·6H 2 O in 1 M H 2 SO 4 . The europium L 3 -edge resonances reported here for the Eu III and Eu II ions demonstrate that their 2p 3/2 → 5d electronic transition probabilities are not the same

  11. A Solution Adaptive Structured/Unstructured Overset Grid Flow Solver with Applications to Helicopter Rotor Flows

    Science.gov (United States)

    Duque, Earl P. N.; Biswas, Rupak; Strawn, Roger C.

    1995-01-01

    This paper summarizes a method that solves both the three dimensional thin-layer Navier-Stokes equations and the Euler equations using overset structured and solution adaptive unstructured grids with applications to helicopter rotor flowfields. The overset structured grids use an implicit finite-difference method to solve the thin-layer Navier-Stokes/Euler equations while the unstructured grid uses an explicit finite-volume method to solve the Euler equations. Solutions on a helicopter rotor in hover show the ability to accurately convect the rotor wake. However, isotropic subdivision of the tetrahedral mesh rapidly increases the overall problem size.

  12. Structural Exploration of Quinazolin-4(3H)-ones as Anticonvulsants: Rational Design, Synthesis, Pharmacological Evaluation, and Molecular Docking Studies.

    Science.gov (United States)

    Ugale, Vinod G; Bari, Sanjay B

    2016-11-01

    Anticonvulsants effective against multiple seizures are of wide interest as antiepileptic drugs, especially if active against pharmaco-resistant seizures. Herein, we synthesized 16 different, rationally designed 2-((6,7-dimethoxy-4-oxo-2-phenylquinazolin-3(4H)-yl)amino)-N-(substituted phenyl)acetamides and screened for anticonvulsant activities through in vivo experiments. Compound 4d emerged as prototype with excellent anti-seizure action in mice against electroshock, chemically induced and pharmaco-resistant 6-Hz seizure models with no symptoms of neurotoxicity and hepatotoxicity (ED 50  = 23.5 mg/kg, MES, mice, i.p.; ED 50  = 32.6 mg/kg, scPTZ, mice, i.p.; ED 50  = 45.2 mg/kg, 6-Hz, mice, i.p.; TD 50  = 325.9 mg/kg, mice, i.p.). In addition, investigation of compound 4l in mice for its pharmacological profile proved it as safer anticonvulsant, devoid of the side effects such as motor dysfunction and hepatotoxicity of classical antiepileptic drugs (ED 50  = 26.1 mg/kg, MES, mice, i.p.; ED 50  = 79.4 mg/kg, scPTZ, mice, i.p.; TD 50  = 361.2 mg/kg, mice, i.p.). We also predicted physiochemical and pharmacokinetic properties of structurally optimized quinazolin-4(3H)-ones by a computational protocol. A combination of in vivo anticonvulsant profile, ex vivo toxicity, and in silico studies suggested that the synthesized compounds may be useful as broad-spectrum anti-seizure drug candidates with favorable pharmacokinetic parameters. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Influence of bio-solution pretreatment on the structure, reactivity and torrefaction of bamboo

    International Nuclear Information System (INIS)

    Chen, Wei-Hsin; Chu, Yen-Shih; Lee, Wen-Jhy

    2017-01-01

    Highlights: • A bio-solution of natural organic enzyme-7F (NOE-7F) is used to pretreat bamboo. • The bio-solution removes hemicellulose in powdered bamboo significantly. • Bamboo powder pretreated by bio-solution may be feasible for producing bioethanol. • Penetration of bio-solution into block bamboo controls the pretreatment mechanism. • The homogeneity of bamboo is improved by the bio-solution pretreatment. - Abstract: A bio-solution of natural organic enzyme-7F (NOE-7F) is used to pretreat bamboo, with emphasis on the influence the pretreatment upon the structure, reactivity, and torrefaction of the biomass. Two different operating modes accompanied by five different soaking durations are considered. In Mode 1 the bamboo is ground followed by pretreated by the bio-solution, and an inverse procedure is used in Mode 2. The results indicate that, with the operation of Mode 1, NOE-7F removes hemicellulose in the bamboo significantly, thereby improving the homogeneity of the biomass. This pretreated bamboo may be feasible for enzymatic hydrolysis to produce bioethanol. The penetration of the bio-solution into block bamboo becomes the controlling mechanism under Mode 2 operation, and therefore relatively less hemicellulose is consumed from Mode 2. The ignition and burnout temperatures of the pretreated bamboo are higher than those of the raw bamboo, revealing the lower reactivity and higher storage safety of the former. The atomic H/C and O/C ratios as well as the calorific value of the bamboo are insensitive to the pretreatments, whereas the crystalline structure of cellulose is affected by the bio-solution to a certain extent, regardless of Mode 1 or Mode 2 operation. This suggests that torrefaction is required if the pretreated bamboo is employed as a fuel. The pretreated bamboo with Mode 2 is more suitable for torrefaction because of higher torrefaction severity.

  14. Space-planning and structural solutions of low-rise buildings: Optimal selection methods

    Science.gov (United States)

    Gusakova, Natalya; Minaev, Nikolay; Filushina, Kristina; Dobrynina, Olga; Gusakov, Alexander

    2017-11-01

    The present study is devoted to elaboration of methodology used to select appropriately the space-planning and structural solutions in low-rise buildings. Objective of the study is working out the system of criteria influencing the selection of space-planning and structural solutions which are most suitable for low-rise buildings and structures. Application of the defined criteria in practice aim to enhance the efficiency of capital investments, energy and resource saving, create comfortable conditions for the population considering climatic zoning of the construction site. Developments of the project can be applied while implementing investment-construction projects of low-rise housing at different kinds of territories based on the local building materials. The system of criteria influencing the optimal selection of space-planning and structural solutions of low-rise buildings has been developed. Methodological basis has been also elaborated to assess optimal selection of space-planning and structural solutions of low-rise buildings satisfying the requirements of energy-efficiency, comfort and safety, and economical efficiency. Elaborated methodology enables to intensify the processes of low-rise construction development for different types of territories taking into account climatic zoning of the construction site. Stimulation of low-rise construction processes should be based on the system of approaches which are scientifically justified; thus it allows enhancing energy efficiency, comfort, safety and economical effectiveness of low-rise buildings.

  15. Ethics of rationing of nursing care.

    Science.gov (United States)

    Rooddehghan, Zahra; Yekta, Zohreh Parsa; Nasrabadi, Alireza N

    2016-09-21

    Rationing of various needed services, for example, nursing care, is inevitable due to unlimited needs and limited resources. Rationing of nursing care is considered an ethical issue since it requires judgment about potential conflicts between personal and professional values. The present research sought to explore aspects of rationing nursing care in Iran. This study applied qualitative content analysis, a method to explore people's perceptions of everyday life phenomena and interpret the subjective content of text data. Data collection was performed through in-depth, unstructured, face-to-face interviews with open-ended questions. The study population included Iranian nurses of all nursing positions, from clinical nurses to nurse managers. Purposive sampling was employed to select 15 female and 3 male nurses (11 clinical nurses, 3 supervisors, 1 matron, 1 nurse, and 2 members of the Nursing Council) working in hospitals of three cities in Iran. The study protocol was approved by Tehran University of Medical Sciences (91D1302870). Written informed consent was also obtained from all participants. According to the participants, rationing of nursing care consisted of two categories, that is, causes of rationing and consequences of rationing. The first category comprised three subcategories, namely, patient needs and demands, routinism, and VIP patients. The three subcategories forming the second category were missed nursing care, patient dissatisfaction, and nurses' feeling of guilt. Levels at which healthcare practices are rationed and clarity of the rationing are important structural considerations in the development of an equal, appropriate, and ethical healthcare system. Moreover, the procedure of rationing is critical as it not only influences people's lives but also reflects the values that dominate in the society. Therefore, in order to minimize the negative consequences of rationing of nursing care, further studies on the ethical dimensions of this phenomenon

  16. Structure and interaction of silk fibroin and graphene oxide in concentrated solution under shear.

    Science.gov (United States)

    Zhang, Chao; Shao, Huili; Luo, Jie; Hu, Xuechao; Zhang, Yaopeng

    2018-02-01

    Considering the high biocompatibility of regenerated silk fibroin (RSF) and the good enhancement effect of graphene oxide (GO), various RSF/GO composite materials have been previously investigated, and found that GO plays a vital role in the fabrication of high-performance RSF/GO materials. However, its effects on the structure of RSF solution are unclear. Therefore, in this work, we studied the rheological and optical properties, as well as the aggregation behavior of concentrated RSF/GO solution in response to applied shear. The results demonstrated that the presence of GO sheets in RSF solution increased the shear resistance, while delayed the sol-gel transition. Moreover, GO sheets were not favorable to the formation of the ordered structures of RSF. The results from small angle X-ray scattering (SAXS) of RSF/GO solution also showed that the shear process promoted the formation of RSF/GO interface. The data also provided insights into the structural evolution within the mixture solutions, which can be beneficial to the future design and fabrication of nanofiller-reinforced high-performance materials. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Augmentation of DAA Staggered – Solution Equations in Underwater Shock Problems for Singular Structural Mass Matrices

    Directory of Open Access Journals (Sweden)

    John A. DeRuntz Jr.

    2005-01-01

    Full Text Available The numerical solution of underwater shock fluid – structure interaction problems using boundary element/finite element techniques became tractable through the development of the family of Doubly Asymptotic Approximations (DAA. Practical implementation of the method has relied on the so-called augmentation of the DAA equations. The fluid and structural systems are respectively coupled by the structural acceleration vector in the surface normal direction on the right hand side of the DAA equations, and the total pressure applied to the structural equations on its right hand side. By formally solving for the acceleration vector from the structural system and substituting it into its place in the DAA equations, the augmentation introduces a term involving the inverse of the structural mass matrix. However there exist at least two important classes of problems in which the structural mass matrix is singular. This paper develops a method to carry out the augmentation for such problems using a generalized inverse technique.

  18. Analytical solutions for the study of immersed unanchored structures under seismic loading

    International Nuclear Information System (INIS)

    Mege, Romain

    2011-01-01

    In the nuclear energy industry, most of the major components are anchored to the civil works using numerous types of supports devices. These anchorages are big issues of the nuclear plant design: the implantation of the components has to be fixed definitely, stress concentration in the surroundings of the anchorage, and for immersed structure, possible loss of the impermeability. Thereby, under certain safety regulations, some structures lay directly on the ground. This is the case for in air or underwater structure, such as fuel storage racks. This solution gives more flexibility in the use of the components and a decrease of the stress. However, one has to evaluate precisely the behavior of this sliding structure, and in particular, the cumulated sliding displacement during a seismic event in order to prevent any impact with other components. During a seismic event, the unanchored structure can slide, rotate and tilt. The aim of this paper is to present analytical solutions to estimate the sliding amplitudes of different simplified systems which represent a given dynamic behavior. These simplified models are: a sliding mass and a complex sliding structure defined by its eigenmodes. Each simplified system corresponds to a different set of assumptions made on the flexibility of the structure. Two analytical solutions are presented in this article: single sliding mass and a vertical sliding beam. In each model, the fluid-structure interaction between the immersed body and the pool is modeled as hydrodynamic masses. The sliding is represented by Coulomb friction. The seismic loading can be any 3D seismic accelerogram. The analytical solutions are obtained considering the different phases of the movement and the continuity between each phase. The results are then compared to the values computed with the commercial Finite Element package ANSYS TM . The analytical curves show a good fit of the computational results. (author)

  19. First-principles study of ternary fcc solution phases from special quasirandom structures

    International Nuclear Information System (INIS)

    Shin Dongwon; Wang Yi; Liu Zikui; Walle, Axel van de

    2007-01-01

    In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, x A =x B =x C =(1/3) and x A =(1/2), x B =x C =(1/4), whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions

  20. Solution structures of α-conotoxin G1 determined by two-dimensional NMR spectroscopy

    International Nuclear Information System (INIS)

    Pardi, A.; Galdes, A.; Florance, J.; Maniconte, D.

    1989-01-01

    Two-dimensional NMR data have been used to generate solution structures of α-conotoxin G1, a potent peptide antagonist of the acetylcholine receptor. Structural information was obtained in the form of proton-proton internuclear distance constraints, and initial structures were produced with a distance geometry algorithm. Energetically more favorable structures were generated by using the distance geometry structures as input for a constrained energy minimization program. The results of both of these calculations indicate that the overall backbone conformation of the molecule is well-defined by the NMR data whereas the side-chain conformations are generally less well-defined. The main structural features derived from the NMR data were the presence of tight turns centered on residues Pro 5 and Arg 9 . The solution structures are compared with previous proposed models of conotoxin G1, and the NMR data are interpreted in conjunction with chemical modification studies and structural properties of other antagonists of the acetylcholine receptor to gain insight into structure-activity relationships in these peptide toxins

  1. Nonlinear structures for extended Korteweg–de Vries equation in ...

    Indian Academy of Sciences (India)

    The presence of immobile nanodust grains changes the general properties of the ...... rational-type solutions, which may be helpful to explain the creation of very .... investigate the behaviour of nonlinear structures in the Earth's ionosphere ...

  2. Combining crystallography and EPR: crystal and solution structures of the multidomain cochaperone DnaJ

    Energy Technology Data Exchange (ETDEWEB)

    Barends, Thomas R. M., E-mail: thomas.barends@mpimf-heidelberg.mpg.de [MPI for Medical Research, Heidelberg (Germany); Brosi, Richard W. W. [Freie Universitat Berlin, Berlin (Germany); Steinmetz, Andrea; Scherer, Anna; Hartmann, Elisabeth; Eschenbach, Jessica; Lorenz, Thorsten [MPI for Medical Research, Heidelberg (Germany); Seidel, Ralf [MPI for Molecular Physiology, Dortmund (Germany); Shoeman, Robert L.; Zimmermann, Sabine [MPI for Medical Research, Heidelberg (Germany); Bittl, Robert [Freie Universitat Berlin, Berlin (Germany); Schlichting, Ilme; Reinstein, Jochen [MPI for Medical Research, Heidelberg (Germany)

    2013-08-01

    The crystal structure of the N-terminal part of T. thermophilus DnaJ unexpectedly showed an ordered GF domain and guided the design of a construct enabling the first structure determination of a complete DnaJ cochaperone molecule. By combining the crystal structures with spin-labelling EPR and cross-linking in solution, a dynamic view of this flexible molecule was developed. Hsp70 chaperones assist in a large variety of protein-folding processes in the cell. Crucial for these activities is the regulation of Hsp70 by Hsp40 cochaperones. DnaJ, the bacterial homologue of Hsp40, stimulates ATP hydrolysis by DnaK (Hsp70) and thus mediates capture of substrate protein, but is also known to possess chaperone activity of its own. The first structure of a complete functional dimeric DnaJ was determined and the mobility of its individual domains in solution was investigated. Crystal structures of the complete molecular cochaperone DnaJ from Thermus thermophilus comprising the J, GF and C-terminal domains and of the J and GF domains alone showed an ordered GF domain interacting with the J domain. Structure-based EPR spin-labelling studies as well as cross-linking results showed the existence of multiple states of DnaJ in solution with different arrangements of the various domains, which has implications for the function of DnaJ.

  3. Critical zone structure controls concentration-discharge relationships and solute generation in forested tropical montane watersheds

    Science.gov (United States)

    Wymore, Adam S.; Brereton, Richard L.; Ibarra, Daniel E.; Maher, Kate; McDowell, William H.

    2017-07-01

    Concentration-discharge (C-Q) relationships are poorly known for tropical watersheds, even though the tropics contribute a disproportionate amount of solutes to the global ocean. The Luquillo Mountains in Puerto Rico offer an ideal environment to examine C-Q relationships across a heterogeneous tropical landscape. We use 10-30 years of weekly stream chemistry data across 10 watersheds to examine C-Q relationships for weathering products (SiO2(aq), Ca2+, Mg2+, and Na+) and biologically controlled solutes (dissolved organic carbon [DOC], dissolved organic nitrogen [DON], NH4+, NO3-, PO43-, K+, and SO42-). We analyze C-Q relationships using power law equations and a solute production model and use principal component analysis to test hypotheses regarding how the structure of the critical zone controls solute generation. Volcaniclastic watersheds had higher concentrations of weathering solutes and smaller tributaries were approximately threefold more efficient at generating these solutes than larger rivers. Lithology and vegetation explained a significant amount of variation in the theoretical maximum concentrations of weathering solutes (r2 = 0.43-0.48) and in the C-Q relationships of PO43- (r2 = 0.63) and SiO2(aq) (r2 = 0.47). However, the direction and magnitude of these relationships varied. Across watersheds, various forms of N and P displayed variable C-Q relationships, while DOC was consistently enriched with increasing discharge. Results suggest that PO43- may be a useful indicator of watershed function. Relationships between C-Q and landscape characteristics indicate the extent to which the structure and function of the Critical zone controls watershed solute fluxes.

  4. Stealth carriers for low-resolution structure determination of membrane proteins in solution

    DEFF Research Database (Denmark)

    Maric, Selma; Skar-Gislinge, Nicholas; Midtgaard, Søren

    2014-01-01

    techniques for fast and reliable structural analysis. The difficulty with this approach is that the carrier discs contribute to the measured scattering intensity in a highly nontrivial fashion, making subsequent data analysis challenging. Here, an elegant solution to circumvent the intrinsic complexity...

  5. Defect structure of cubic solid solutions of alkaline earth and rare earth fluorides

    NARCIS (Netherlands)

    DenHartog, HW

    1996-01-01

    In this paper we will consider the disorder in some cubic solid solutions consisting of one of the alkaline earth fluorides and one of the rare earth fluorides. This is an attractive group of model materials, because these materials have a rather simple overall cubic structure. We will discuss the

  6. Extending the charge-flipping method towards structure solution from incomplete data sets

    Czech Academy of Sciences Publication Activity Database

    Palatinus, Lukáš; Steurer, W.; Chapuis, G.

    2007-01-01

    Roč. 40, - (2007), s. 456-462 ISSN 0021-8898 Institutional research plan: CEZ:AV0Z10100521 Keywords : ab initio structure solution * density modification * maximum entropy method * intensity extrapolation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.629, year: 2007

  7. Influence of pore structure on solute transport in degraded and undegraded fen peat soils

    Directory of Open Access Journals (Sweden)

    C. Kleimeier

    2017-10-01

    Full Text Available In peat soils, decomposition and degradation reduce the proportion of large pores by breaking down plant debris into smaller fragments and infilling inter-particle pore spaces. This affects water flow and solute migration which, in turn, influence reactive transport processes and biogeochemical functions. In this study we conducted flow-through reactor experiments to investigate the interplay between pore structure and solute transport in samples of undegraded and degraded peat collected in Canada and Germany, respectively. The pore size distributions and transport parameters were characterised using the breakthrough curve and two-region non-equilibrium transport model analyses for a non-reactive solute. The results of transport characterisation showed a higher fraction of immobile pores in the degraded peat with higher diffusive exchanges of solutes between the mobile and immobile pores associated with the dual-porosity structure. The rates of steady-state potential nitrate reduction were compared with pore fractions and exchange coefficients to investigate the influence of pore structure on the rates of nitrate reduction. The results indicated that the degraded peat has potential to provide the necessary boundary conditions to support nitrate removal and serves as a favourable substrate for denitrification, due to the nature of its pore structure and its lower organic carbon content compared to undegraded peat.

  8. Reformulation of Maxwell's equations to incorporate near-solute solvent structure.

    Science.gov (United States)

    Yang, Pei-Kun; Lim, Carmay

    2008-09-04

    Maxwell's equations, which treat electromagnetic interactions between macroscopic charged objects in materials, have explained many phenomena and contributed to many applications in our lives. Derived in 1861 when no methods were available to determine the atomic structure of macromolecules, Maxwell's equations assume the solvent to be a structureless continuum. However, near-solute solvent molecules are highly structured, unlike far-solute bulk solvent molecules. Current methods cannot treat both the near-solute solvent structure and time-dependent electromagnetic interactions in a macroscopic system. Here, we derive "microscopic" electrodynamics equations that can treat macroscopic time-dependent electromagnetic field problems like Maxwell's equations and reproduce the solvent molecular and dipole density distributions observed in molecular dynamics simulations. These equations greatly reduce computational expense by not having to include explicit solvent molecules, yet they treat the solvent electrostatic and van der Waals effects more accurately than continuum models. They provide a foundation to study electromagnetic interactions between molecules in a macroscopic system that are ubiquitous in biology, bioelectromagnetism, and nanotechnology. The general strategy presented herein to incorporate the near-solute solvent structure would enable studies on how complex cellular protein-ligand interactions are affected by electromagnetic radiation, which could help to prevent harmful electromagnetic spectra or find potential therapeutic applications.

  9. Orientational structure formation of silk fibroin with anisotropic properties in solutions

    International Nuclear Information System (INIS)

    Kholmuminov, A.A.

    2008-06-01

    Key words:silk fibroin, dissolution, solution's model systems, gelation, orientational crystallization, optical polarization, longitudinal stream, α - β transition, structure formation, phase transformations, relaxation, anisotropy of swelling and desorption, thermo- and biodegradation. Subjects of the inquiry: silk fibroin is the main subject of investigation. Fibroin's solutions were obtained on the base of water and organic solvents, containing salts. Comparative investigations were carried out by using biosolution - secretion of silkworm, solutions of silk sericin, cotton cellulose, methylcellulose, polystyrene and (co) polycrylonitrile. Aim of the inquiry: the elucidation of the regularities of silk fibroin anisotropic structures formation in the direct generation of orientational ordering in solutions taking into account of influences of its the molecular structures, configuration information, α - β conformational transformations, and development jointly using polarization-optical and hydrodynamic methods to control of structure formation. And also definition of possibility fields for use biopolymers anisotropic structure formation principles. Method of inquiry: birefringence, dispersion optical rotation, circular dichroism, polarization- ultramicroscope, ultracentrifuge, viscosimetry, potentiometry, differential thermal analysis, chromatography, x-ray analysis, spectroscopy. The results achieved and their novelty: the physical regularity amorphous-crystalline fibroin dissolutions in salt-containing solvents based on chains melting, distribution and redistribution were recognized; fibroin statistical parameters, molecular-mass and conformational characteristics were established; It was shown that fibroin molecules turned into fully uncoiled and oriented state with the breakdown decay of α-spiral chain sections by I type phase transition mechanism, but in oriented state with α-spiral conservation by II type transition; the presence of longitudinal field

  10. The 1.6 Å crystal structure of pyranose dehydrogenase from Agaricus meleagris rationalizes substrate specificity and reveals a flavin intermediate.

    Directory of Open Access Journals (Sweden)

    Tien Chye Tan

    Full Text Available Pyranose dehydrogenases (PDHs are extracellular flavin-dependent oxidoreductases secreted by litter-decomposing fungi with a role in natural recycling of plant matter. All major monosaccharides in lignocellulose are oxidized by PDH at comparable yields and efficiencies. Oxidation takes place as single-oxidation or sequential double-oxidation reactions of the carbohydrates, resulting in sugar derivatives oxidized primarily at C2, C3 or C2/3 with the concomitant reduction of the flavin. A suitable electron acceptor then reoxidizes the reduced flavin. Whereas oxygen is a poor electron acceptor for PDH, several alternative acceptors, e.g., quinone compounds, naturally present during lignocellulose degradation, can be used. We have determined the 1.6-Å crystal structure of PDH from Agaricus meleagris. Interestingly, the flavin ring in PDH is modified by a covalent mono- or di-atomic species at the C(4a position. Under normal conditions, PDH is not oxidized by oxygen; however, the related enzyme pyranose 2-oxidase (P2O activates oxygen by a mechanism that proceeds via a covalent flavin C(4a-hydroperoxide intermediate. Although the flavin C(4a adduct is common in monooxygenases, it is unusual for flavoprotein oxidases, and it has been proposed that formation of the intermediate would be unfavorable in these oxidases. Thus, the flavin adduct in PDH not only shows that the adduct can be favorably accommodated in the active site, but also provides important details regarding the structural, spatial and physicochemical requirements for formation of this flavin intermediate in related oxidases. Extensive in silico modeling of carbohydrates in the PDH active site allowed us to rationalize the previously reported patterns of substrate specificity and regioselectivity. To evaluate the regioselectivity of D-glucose oxidation, reduction experiments were performed using fluorinated glucose. PDH was rapidly reduced by 3-fluorinated glucose, which has the C2

  11. History of Economic Rationalities

    DEFF Research Database (Denmark)

    This book concentrates upon how economic rationalities have been embedded into particular historical practices, cultures, and moral systems. Through multiple case-studies, situated in different historical contexts of the modern West, the book shows that the development of economic rationalities...... takes place in the meeting with other regimes of thought, values, and moral discourses. The book offers new and refreshing insights, ranging from the development of early economic thinking to economic aspects and concepts in the works of classical thinkers such as Thomas Hobbes, John Locke and Karl Marx......, to the role of economic reasoning in contemporary policies of art and health care. With economic rationalities as the read thread, the reader is offered a unique chance of historical self-awareness and recollection of how economic rationality became the powerful ideological and moral force that it is today....

  12. Rationing medical education.

    African Journals Online (AJOL)

    This paper discussed the pros and cons of the application of rationing to medical education and the different ... Even though some stakeholders in medical education might be taken aback at .... Walsh K. Online educational tools to improve the.

  13. Crab Rationalization Permit Program

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Crab Rationalization Program (Program) allocates BSAI crab resources among harvesters, processors, and coastal communities. The North Pacific Fishery Management...

  14. Spacetime structure of static solutions in Gauss-Bonnet gravity: Neutral case

    International Nuclear Information System (INIS)

    Torii, Takashi; Maeda, Hideki

    2005-01-01

    We study the spacetime structures of the static solutions in the n-dimensional Einstein-Gauss-Bonnet-Λ system systematically. We assume the Gauss-Bonnet coefficient α is non-negative and a cosmological constant is either positive, zero, or negative. The solutions have the (n-2)-dimensional Euclidean submanifold, which is the Einstein manifold with the curvature k=1, 0, and -1. We also assume 4α-tilde/l 2 ≤1, where l is the curvature radius, in order for the sourceless solution (M=0) to be defined. The general solutions are classified into plus and minus branches. The structures of the center, horizons, infinity, and the singular point depend on the parameters α, l 2 , k, M, and branches complicatedly so that a variety of global structures for the solutions are found. In our analysis, the M-tilde-r diagram is used, which makes our consideration clear and enables easy understanding by visual effects. In the plus branch, all the solutions have the same asymptotic structure at infinity as that in general relativity with a negative cosmological constant. For the negative-mass parameter, a new type of singularity called the branch singularity appears at nonzero finite radius r=r b >0. The divergent behavior around the singularity in Gauss-Bonnet gravity is milder than that around the central singularity in general relativity. There are three types of horizons: inner, black hole, and cosmological. In the k=1,0 cases, the plus-branch solutions do not have any horizon. In the k=-1 case, the radius of the horizon is restricted as r h h >√(2α-tilde)) in the plus (minus) branch. The black hole solution with zero or negative mass exists in the plus branch even for the zero or positive cosmological constant. There is also the extreme black hole solution with positive mass. We briefly discuss the effect of the Gauss-Bonnet corrections on black hole formation in a collider and the possibility of the violation of the third law of the black hole thermodynamics

  15. THE HICKSIAN RATIONAL CONSUMER

    OpenAIRE

    Manuel FERNÁNDEZ-GRELA

    2005-01-01

    The aim of this paper is to trace the evolution of the concept of ''rational consumer'' in Hicks's writings. After being one of the pioneers in the introduction of rationality assumptions about consumer behaviour in economic models, Hicks gradually developed a sceptical view about some of the uses to which those assumptions were put into. The focus of the paper is on continuity in Hicksian views, providing a picture of gradual changes in the long series of Hicks's works

  16. Synthesis, structure, and properties of a series of chiral tweezer-diamine complexes consisting of an achiral zinc(II) bisporphyrin host and chiral diamine guest: induction and rationalization of supramolecular chirality.

    Science.gov (United States)

    Brahma, Sanfaori; Ikbal, Sk Asif; Rath, Sankar Prasad

    2014-01-06

    We report here the synthesis, structure, and spectroscopic properties of a series of supramolecular chiral 1:1 tweezer-diamine complexes consisting of an achiral Zn(II) bisporphyrin (Zn2DPO) host and five different chiral diamine guests, namely, (R)-diaminopropane (DAP), (1S,2S)-diaminocyclohexane (CHDA), (S)-phenylpropane diamine (PPDA), (S)-phenyl ethylenediamine (PEDA), and (1R,2R)-diphenylethylene diamine (DPEA). The solid-state structures are preserved in solution, as reflected in their (1)H NMR spectra, which also revealed the remarkably large upfield shifts of the NH2 guest protons with the order Zn2DPO·DAP > Zn2DPO·CHDA > Zn2DPO·PPDA> Zn2DPO·PEDA ≫ Zn2DPO·DPEA, which happens to be the order of binding constants of the respective diamines with Zn2DPO. As the bulk of the substituent at the chiral center of the guest ligand increases, the Zn-Nax distance of the tweezer-diamine complex also increases, which eventually lowers the binding of the guest ligand toward the host. Also, the angle between the two porphyrin rings gradually increases with increasing bulk of the guest in order to accommodate the guest within the bisporphyrin cavity with minimal steric clash. The notably high amplitude bisignate CD signal response by Zn2DPO·DAP, Zn2DPO·CHDA, and Zn2DPO·PPDA can be ascribed to the complex's high stability and the formation of a unidirectional screw as observed in the X-ray structures of the complexes. A relatively lower value of CD amplitude shown by Zn2DPO·PEDA is due to the lower stability of the complex. The projection of the diamine binding sites of the chiral guest would make the two porphyrin macrocycles oriented in either a clockwise or anticlockwise direction in order to minimize host-guest steric clash. In sharp contrast, Zn2DPO·DPEA shows a very low amplitude bisignate CD signal due to the presence of both left- (dictated by the pre-existing chirality of (1R,2R)-DPEA) and right-handed screws (dictated by the steric differentiation at

  17. Fabrication of three-dimensional micro-nanofiber structures by a novel solution blow spinning device

    Directory of Open Access Journals (Sweden)

    Feng Liang

    2017-02-01

    Full Text Available The fabrication of three-dimensional scaffolds has attracted more attention in tissue engineering. The purpose of this study is to explore a new method for the fabrication of three-dimensional micro-nanofiber structures by combining solution blow spinning and rotating collector. In this study, we successfully fabricated fibers with a minimum diameter of 200 nm and a three-dimensional structure with a maximum porosity of 89.9%. At the same time, the influence of various parameters such as the solvent volatility, the shape of the collector, the feed rate of the solution and the applied gas pressure were studied. It is found that solvent volatility has large effect on the formation of the three-dimensional shape of the structure. The shape of the collector affects the porosity and fiber distribution of the three-dimensional structure. The fiber diameter and fiber uniformity can be controlled by adjusting the solution feed rate and the applied gas pressure. It is feasible to fabricate high-quality three-dimensional micro-nanofiber structure by this new method, which has great potential in tissue engineering.

  18. Solution structure of CEH-37 homeodomain of the nematode Caenorhabditis elegans

    International Nuclear Information System (INIS)

    Moon, Sunjin; Lee, Yong Woo; Kim, Woo Taek; Lee, Weontae

    2014-01-01

    Highlights: •We have determined solution structures of CEH-37 homedomain. •CEH-37 HD has a compact α-helical structure with HTH DNA binding motif. •Solution structure of CEH-37 HD shares its molecular topology with that of the homeodomain proteins. •Residues in the N-terminal region and HTH motif are important in binding to Caenorhabditis elegans telomeric DNA. •CEH-37 could play an important role in telomere function via DNA binding. -- Abstract: The nematode Caenorhabditis elegans protein CEH-37 belongs to the paired OTD/OTX family of homeobox-containing homeodomain proteins. CEH-37 shares sequence similarity with homeodomain proteins, although it specifically binds to double-stranded C. elegans telomeric DNA, which is unusual to homeodomain proteins. Here, we report the solution structure of CEH-37 homeodomain and molecular interaction with double-stranded C. elegans telomeric DNA using nuclear magnetic resonance (NMR) spectroscopy. NMR structure shows that CEH-37 homeodomain is composed of a flexible N-terminal region and three α-helices with a helix-turn-helix (HTH) DNA binding motif. Data from size-exclusion chromatography and fluorescence spectroscopy reveal that CEH-37 homeodomain interacts strongly with double-stranded C. elegans telomeric DNA. NMR titration experiments identified residues responsible for specific binding to nematode double-stranded telomeric DNA. These results suggest that C. elegans homeodomain protein, CEH-37 could play an important role in telomere function via DNA binding

  19. Solution structure of CEH-37 homeodomain of the nematode Caenorhabditis elegans

    Energy Technology Data Exchange (ETDEWEB)

    Moon, Sunjin [Structural Biochemistry and Molecular Biophysics Lab, Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Lee, Yong Woo; Kim, Woo Taek [Department of Systems Biology, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Structural Biochemistry and Molecular Biophysics Lab, Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of)

    2014-01-10

    Highlights: •We have determined solution structures of CEH-37 homedomain. •CEH-37 HD has a compact α-helical structure with HTH DNA binding motif. •Solution structure of CEH-37 HD shares its molecular topology with that of the homeodomain proteins. •Residues in the N-terminal region and HTH motif are important in binding to Caenorhabditis elegans telomeric DNA. •CEH-37 could play an important role in telomere function via DNA binding. -- Abstract: The nematode Caenorhabditis elegans protein CEH-37 belongs to the paired OTD/OTX family of homeobox-containing homeodomain proteins. CEH-37 shares sequence similarity with homeodomain proteins, although it specifically binds to double-stranded C. elegans telomeric DNA, which is unusual to homeodomain proteins. Here, we report the solution structure of CEH-37 homeodomain and molecular interaction with double-stranded C. elegans telomeric DNA using nuclear magnetic resonance (NMR) spectroscopy. NMR structure shows that CEH-37 homeodomain is composed of a flexible N-terminal region and three α-helices with a helix-turn-helix (HTH) DNA binding motif. Data from size-exclusion chromatography and fluorescence spectroscopy reveal that CEH-37 homeodomain interacts strongly with double-stranded C. elegans telomeric DNA. NMR titration experiments identified residues responsible for specific binding to nematode double-stranded telomeric DNA. These results suggest that C. elegans homeodomain protein, CEH-37 could play an important role in telomere function via DNA binding.

  20. Engineering polyelectrolyte multilayer structure at the nanometer length scale by tuning polymer solution conformation.

    Science.gov (United States)

    Boddohi, Soheil; Killingsworth, Christopher; Kipper, Matt

    2008-03-01

    Chitosan (a weak polycation) and heparin (a strong polyanion) are used to make polyelectrolyte multilayers (PEM). PEM thickness and composition are determined as a function of solution pH (4.6 to 5.8) and ionic strength (0.1 to 0.5 M). Over this range, increasing pH increases the PEM thickness; however, the sensitivity to changes in pH is a strong function of ionic strength. The PEM thickness data are correlated to the polymer conformation in solution. Polyelectrolyte conformation in solution is characterized by gel permeation chromatography (GPC). The highest sensitivity of PEM structure to pH is obtained at intermediate ionic strength. Different interactions govern the conformation and adsorption phenomena at low and high ionic strength, leading to reduced sensitivity to solution pH at extreme ionic strengths. The correspondence between PEM thickness and polymer solution conformation offers opportunities to tune polymer thin film structure at the nanometer length scale by controlling simple, reproducible processing conditions.

  1. Solution structure of the major fish allergen parvalbumin Sco j 1 derived from the Pacific mackerel.

    Science.gov (United States)

    Kumeta, Hiroyuki; Nakayama, Haruka; Ogura, Kenji

    2017-12-07

    Although fish is an important part of the human diet, it is also a common source of food allergy. The major allergen in fish is parvalbumin, a well-conserved Ca 2+ -binding protein found in the white muscle of many fish species. Here, we studied the solution structure of the parvalbumin Sco j 1, derived from the Pacific mackerel, using nuclear magnetic resonance spectroscopy. We mapped the IgE-binding epitope proposed in a recent study onto the present structure. Interestingly, three of four residues, which were elucidated as key residues of the IgE-binding epitope, were exposed to solvent, whereas one residue faced the inside of the molecule. We expect that this solution structure can be used in future studies attempting to analyze the various IgE-binding modes of these allergens.

  2. New insight into the solution structures of wheat gluten proteins from Raman optical activity

    DEFF Research Database (Denmark)

    Blanch, E.W.; Kasarda, D.D.; Hecht, L.

    2003-01-01

    Vibrational Raman optical activity (ROA) spectra of the wheat proteins a-gliadin (A-gliadin), omega-liadin, and a 30 kDa peptide called T-A-1 from the high molecular weight glutenin subunit (HMW-GS) Dx5 were measured to obtain new information about their solution structures. The spectral data show...... that, under the conditions investigated, A-gliadin contains a considerable amount of hydrated alpha-helix, most of which probably lies within a relatively structured C-terminal domain. Smaller quantities of beta-structure and poly(L-proline) II (PPII) helix were also identified. Addition of methanol...

  3. Local structure in the disordered solid solution of cis- and trans-perinones

    DEFF Research Database (Denmark)

    Teteruk, Jaroslav L.; Glinnemann, Juergen; Heyse, Winfried

    2016-01-01

    preferred local arrangements, ordering lengths, and probabilities for the arrangement of neighbouring molecules. The superposition of the atomic positions of all energetically favourable calculated models corresponds well with the experimentally determined crystal structures, explaining not only the atomic....... The crystal structure of the solid solution was determined by single-crystal X-ray analysis. Extensive lattice-energy minimizations with force-field and DFT-D methods were carried out on combinatorially complete sets of ordered models. For the disordered systems, local structures were calculated, including...

  4. Solution of quadratic matrix equations for free vibration analysis of structures.

    Science.gov (United States)

    Gupta, K. K.

    1973-01-01

    An efficient digital computer procedure and the related numerical algorithm are presented herein for the solution of quadratic matrix equations associated with free vibration analysis of structures. Such a procedure enables accurate and economical analysis of natural frequencies and associated modes of discretized structures. The numerically stable algorithm is based on the Sturm sequence method, which fully exploits the banded form of associated stiffness and mass matrices. The related computer program written in FORTRAN V for the JPL UNIVAC 1108 computer proves to be substantially more accurate and economical than other existing procedures of such analysis. Numerical examples are presented for two structures - a cantilever beam and a semicircular arch.

  5. Approximate analytical solutions in the analysis of elastic structures of complex geometry

    Science.gov (United States)

    Goloskokov, Dmitriy P.; Matrosov, Alexander V.

    2018-05-01

    A method of analytical decomposition for analysis plane structures of a complex configuration is presented. For each part of the structure in the form of a rectangle all the components of the stress-strain state are constructed by the superposition method. The method is based on two solutions derived in the form of trigonometric series with unknown coefficients using the method of initial functions. The coefficients are determined from the system of linear algebraic equations obtained while satisfying the boundary conditions and the conditions for joining the structure parts. The components of the stress-strain state of a bent plate with holes are calculated using the analytical decomposition method.

  6. On A System of Rational Difference Equation

    OpenAIRE

    Din Qamar

    2014-01-01

    In this paper, we study local asymptotic stability, global character and periodic nature of solutions of the system of rational difference equations given by xn+1= , yn=, n=0, 1,…, where the parameters a; b; c; d; e; f ∊ (0; ∞), and with initial conditions x0; y0 ∊ (0; ∞). Some numerical examples are given to illustrate our results.

  7. Structure and reaction of electrolytic solution. Denkaishitsu yoeki no kozo to hanno

    Energy Technology Data Exchange (ETDEWEB)

    Otaki, H. (Okazaki National Research Inst., Aichi (Japan))

    1990-07-05

    An electrolytic solution has been recognized as an ion transporting system since the oldest time in the history of electrochemistry, and the chemistry related thereto forms the most basic field of electrochemistry. In this article, the progress of chemistry concerning electrolytic solutions since M. Faraday is briefly stated, and in view of very scanty structural knowledge available on other solutions in comparison with the structure of water on which extensive studies have been made, the respective structures of such non-aqueous solutions as the mixed solvent of N,N-dimethylformamide (DMF)-acetonitrile (AN) and the mixed solvent of dimethylsulfoxide (DMSO)-2,2,2-triphloroethanol (TFE) are studied. In addition, concerning the solvation when ions exist in such a non-aqueous solvent mixed system, the selective solvation of Cu {sup 2+} ions in the DMF-AN and Cu {sup 2+} as well as Cl {sup {minus}} ions in the DMSO-TFE is respectively explained, and the solvent effect, etc. of Cu {sup 2+} ions and Cl {sup {minus}} ions on the complex forming reaction are discussed. 17 refs., 8 figs., 2 tabs.

  8. Structural properties and adsorption capacity of holocellulose aerogels synthesized from an alkali hydroxide-urea solution

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Gu-Joong; Kim, Dae-Young; Hwang, Jae-Hyun; Kang, Joo-Hyon [Dongguk University, Seoul (Korea, Republic of)

    2014-05-15

    A tulip tree was used to synthesize a holocellulose aerogel from an aqueous alkali hydroxide-urea solution with the substitution of an organic solvent followed by freeze-drying. For comparison, the synthesized holocellulose aerogels were divided into two groups according to the source of the hydrogel, an upper suspended layer and a bottom concentrated layer of the centrifuged solution of cellulose and NaOH/urea solvents. We investigated the effects of the temperature of the pre-cooled NaOH/urea solution (i.e., dissolution temperature) on the pore structure and the adsorption capacity of the holocellulose aerogel. A nano-fibrillar network structure of the holocellulose aerogel was observed, with little morphological difference in pore structure for different dissolution temperatures. Both micropores and mesopores were observed in the holocellulose aerogel. The specific surface area of the holocellulose aerogel was generally greater at lower dissolution temperatures. In a series of adsorption tests using methylene blue, the holocellulose aerogel showed the greatest adsorption capacity at the lowest dissolution temperature tested ( -2 .deg. C). However, the dissolution temperature generally had little effect on the adsorption capacity. The holocellulose aerogel produced from the upper suspended layer of the centrifuged hydrogel solution showed a greater porosity and adsorption capacity than the one produced from the bottom concentrated layer. Overall, the aerogel made by utilizing a delignified tulip tree display a high surface area and a high adsorption property, indicating its possible application in eco-friendly adsorption materials.

  9. Structural properties and adsorption capacity of holocellulose aerogels synthesized from an alkali hydroxide-urea solution

    International Nuclear Information System (INIS)

    Kwon, Gu-Joong; Kim, Dae-Young; Hwang, Jae-Hyun; Kang, Joo-Hyon

    2014-01-01

    A tulip tree was used to synthesize a holocellulose aerogel from an aqueous alkali hydroxide-urea solution with the substitution of an organic solvent followed by freeze-drying. For comparison, the synthesized holocellulose aerogels were divided into two groups according to the source of the hydrogel, an upper suspended layer and a bottom concentrated layer of the centrifuged solution of cellulose and NaOH/urea solvents. We investigated the effects of the temperature of the pre-cooled NaOH/urea solution (i.e., dissolution temperature) on the pore structure and the adsorption capacity of the holocellulose aerogel. A nano-fibrillar network structure of the holocellulose aerogel was observed, with little morphological difference in pore structure for different dissolution temperatures. Both micropores and mesopores were observed in the holocellulose aerogel. The specific surface area of the holocellulose aerogel was generally greater at lower dissolution temperatures. In a series of adsorption tests using methylene blue, the holocellulose aerogel showed the greatest adsorption capacity at the lowest dissolution temperature tested ( -2 .deg. C). However, the dissolution temperature generally had little effect on the adsorption capacity. The holocellulose aerogel produced from the upper suspended layer of the centrifuged hydrogel solution showed a greater porosity and adsorption capacity than the one produced from the bottom concentrated layer. Overall, the aerogel made by utilizing a delignified tulip tree display a high surface area and a high adsorption property, indicating its possible application in eco-friendly adsorption materials.

  10. The structure of solutions of the matrix linear unilateral polynomial equation with two variables

    Directory of Open Access Journals (Sweden)

    N. S. Dzhaliuk

    2017-07-01

    Full Text Available We investigate the structure of solutions of the matrix linear polynomial equation $A(\\lambdaX(\\lambda+B(\\lambdaY(\\lambda=C(\\lambda,$ in particular, possible degrees of the solutions. The solving of this equation is reduced to the solving of the equivalent matrix polynomial equation with matrix coefficients in triangular forms with invariant factors on the main diagonals, to which the matrices $A (\\lambda, B(\\lambda$ \\ and \\ $C(\\lambda$ are reduced by means of semiscalar equivalent transformations. On the basis of it, we have pointed out the bounds of the degrees of the matrix polynomial equation solutions. Necessary and sufficient conditions for the uniqueness of a solution with a minimal degree are established. An effective method for constructing minimal degree solutions of the equations is suggested. In this article, unlike well-known results about the estimations of the degrees of the solutions of the matrix polynomial equations in which both matrix coefficients are regular or at least one of them is regular, we have considered the case when the matrix polynomial equation has arbitrary matrix coefficients $A(\\lambda$ and $B(\\lambda.$ 

  11. Fibrin structural and diffusional analysis suggests that fibers are permeable to solute transport.

    Science.gov (United States)

    Leonidakis, Kimon Alexandros; Bhattacharya, Pinaki; Patterson, Jennifer; Vos, Bart E; Koenderink, Gijsje H; Vermant, Jan; Lambrechts, Dennis; Roeffaers, Maarten; Van Oosterwyck, Hans

    2017-01-01

    Fibrin hydrogels are promising carrier materials in tissue engineering. They are biocompatible and easy to prepare, they can bind growth factors and they can be prepared from a patient's own blood. While fibrin structure and mechanics have been extensively studied, not much is known about the relation between structure and diffusivity of solutes within the network. This is particularly relevant for solutes with a size similar to that of growth factors. A novel methodological approach has been used in this study to retrieve quantitative structural characteristics of fibrin hydrogels, by combining two complementary techniques, namely confocal fluorescence microscopy with a fiber extraction algorithm and turbidity measurements. Bulk rheological measurements were conducted to determine the impact of fibrin hydrogel structure on mechanical properties. From these measurements it can be concluded that variations in the fibrin hydrogel structure have a large impact on the rheological response of the hydrogels (up to two orders of magnitude difference in storage modulus) but only a moderate influence on the diffusivity of dextran solutes (up to 25% difference). By analyzing the diffusivity measurements by means of the Ogston diffusion model we further provide evidence that individual fibrin fibers can be semi-permeable to solute transport, depending on the average distance between individual protofibrils. This can be important for reducing mass transport limitations, for modulating fibrinolysis and for growth factor binding, which are all relevant for tissue engineering. Fibrin is a natural biopolymer that has drawn much interest as a biomimetic carrier in tissue engineering applications. We hereby use a novel combined approach for the structural characterization of fibrin networks based on optical microscopy and light scattering methods that can also be applied to other fibrillar hydrogels, like collagen. Furthermore, our findings on the relation between solute transport

  12. A hybrid computational-experimental approach for automated crystal structure solution

    Science.gov (United States)

    Meredig, Bryce; Wolverton, C.

    2013-02-01

    Crystal structure solution from diffraction experiments is one of the most fundamental tasks in materials science, chemistry, physics and geology. Unfortunately, numerous factors render this process labour intensive and error prone. Experimental conditions, such as high pressure or structural metastability, often complicate characterization. Furthermore, many materials of great modern interest, such as batteries and hydrogen storage media, contain light elements such as Li and H that only weakly scatter X-rays. Finally, structural refinements generally require significant human input and intuition, as they rely on good initial guesses for the target structure. To address these many challenges, we demonstrate a new hybrid approach, first-principles-assisted structure solution (FPASS), which combines experimental diffraction data, statistical symmetry information and first-principles-based algorithmic optimization to automatically solve crystal structures. We demonstrate the broad utility of FPASS to clarify four important crystal structure debates: the hydrogen storage candidates MgNH and NH3BH3; Li2O2, relevant to Li-air batteries; and high-pressure silane, SiH4.

  13. Electromagnetic waves in irregular multilayered spheroidal structures of finite conductivity: full wave solutions

    International Nuclear Information System (INIS)

    Bahar, E.

    1976-01-01

    The propagation of electromagnetic waves excited by electric dipoles oriented along the axis of multilayered spheroidal structures of finite conductivity is investigated. The electromagnetic parameters and the thickness of the layers of the structure are assumed to be functions of the latitude. In the analysis, electric and magnetic field transforms that constitute a discrete and a continuous spectrum of spherical waves are used to provide a suitable basis for the expansion of the electromagnetic fields at any point in the irregular spheroidal structure. For spheroidal structures with good conducting cores, the terms in the solutions associated with the continuous part of the wave spectrum vanish. In general, however, when the skin depth for the core is large compared to its dimensions or when the sources are located in the core of the structure and propagation in the core is of special interest, the contribution from the continuous part of the wave spectrum cannot be neglected. At each interface between the layers of the irregular spheroidal structure, exact boundary conditions are imposed. Since the terms of the field expansions in the irregular structure do not individually satisfy the boundary conditions, Maxwell's equations are reduced to sets of coupled ordinary first-order differential equations for the wave amplitudes. The solutions are shown to satisfy the reciprocity relationships in electromagnetic theory. The analysis may be applied to problems of radio wave propagation in a nonuniform model of the earth-ionosphere waveguide, particularly when focusing effects at the antipodes are important

  14. Assessment of Material Solutions of Multi-level Garage Structure Within Integrated Life Cycle Design Process

    Science.gov (United States)

    Wałach, Daniel; Sagan, Joanna; Gicala, Magdalena

    2017-10-01

    The paper presents an environmental and economic analysis of the material solutions of multi-level garage. The construction project approach considered reinforced concrete structure under conditions of use of ordinary concrete and high-performance concrete (HPC). Using of HPC allowed to significant reduction of reinforcement steel, mainly in compression elements (columns) in the construction of the object. The analysis includes elements of the methodology of integrated lice cycle design (ILCD). By making multi-criteria analysis based on established weight of the economic and environmental parameters, three solutions have been evaluated and compared within phase of material production (information modules A1-A3).

  15. Exact Solutions of the Hierarchical Korteweg-de Vries Equation of Micro structured Granular Materials

    International Nuclear Information System (INIS)

    Abourabia, A.M.; El-Danaf, T.S.; Morad, A.M.

    2008-01-01

    The problem under consideration are related to wave propagation in micro structured materials, characterized by higher-order nonlinear and higher-order dispersive effects; particularly, the wave propagation in dilatant granular materials. In the present paper the model equation is solved analytically by exact method called Jacobi elliptic method. The types of solutions are defined and discussed over a wide range of material parameters (two dispersion parameters and one microstructure parameter). The dispersion properties and the relation between group and phase velocities of the model equation are studied. The diagrams are drawn to illustrate the physical properties of the exact solutions

  16. A POSSIBLE SOLUTION WITH PASSIVE PROTECTION STRUCTURAL RESISTANCE ELEMENTS TO CARGO SHIPS

    Directory of Open Access Journals (Sweden)

    MUNTEANU Ildikó Renata

    2014-09-01

    Full Text Available The authors are proposing an additional fire protection solution (semi-passive for cargo ships, by inserting in the tubular strength structure (hollow section, some rectangular, thin wall pipes manufactured of copper alloy, filled with cooling fluid, that, once the fire bursts, it will be activated (i.e. will be pumped into a closed circuit; this closed system contains also a well dimensioned radiator. This innovative solution could bring improvements with regard to the classic one, of intumescent paints, by extending the safe period for evacuating people and goods.

  17. On the influence of molecular structure on the conductivity of electrolyte solutions - sodium nitrate in water

    Directory of Open Access Journals (Sweden)

    H. Krienke

    2013-01-01

    Full Text Available Theoretical calculations of the conductivity of sodium nitrate in water are presented and compared with experimental measurements. The method of direct correlation force in the framework of the interionic theory is used for the calculation of transport properties in connection with the associative mean spherical approximation (AMSA. The effective interactions between ions in solutions are derived with the help of Monte Carlo and Molecular Dynamics calculations on the Born-Oppenheimer level. This work is based on earlier theoretical and experimental studies of the structure of concentrated aqueous sodium nitrate solutions.

  18. Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

    Energy Technology Data Exchange (ETDEWEB)

    Varfolomeev, Mikhail A., E-mail: vma.ksu@gmail.com; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

    2016-06-10

    Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

  19. Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

    International Nuclear Information System (INIS)

    Varfolomeev, Mikhail A.; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

    2016-01-01

    Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

  20. Three-dimensional solution structure of lactoferricin B, an antimicrobial peptide derived from bovine lactoferrin.

    Science.gov (United States)

    Hwang, P M; Zhou, N; Shan, X; Arrowsmith, C H; Vogel, H J

    1998-03-24

    The solution structure of bovine lactoferricin (LfcinB) has been determined using 2D 1H NMR spectroscopy. LfcinB is a 25-residue antimicrobial peptide released by pepsin cleavage of lactoferrin, an 80 kDa iron-binding glycoprotein with many immunologically important functions. The NMR structure of LfcinB reveals a somewhat distorted antiparallel beta-sheet. This contrasts with the X-ray structure of bovine lactoferrin, in which residues 1-13 (of LfcinB) form an alpha-helix. Hence, this region of lactoferricin B appears able to adopt a helical or sheetlike conformation, similar to what has been proposed for the amyloidogenic prion proteins and Alzheimer's beta-peptides. LfcinB has an extended hydrophobic surface comprised of residues Phe1, Cys3, Trp6, Trp8, Pro16, Ile18, and Cys20. The side chains of these residues are well-defined in the NMR structure. Many hydrophilic and positively charged residues surround the hydrophobic surface, giving LfcinB an amphipathic character. LfcinB bears numerous similarities to a vast number of cationic peptides which exert their antimicrobial activities through membrane disruption. The structures of many of these peptides have been well characterized, and models of their membrane-permeabilizing mechanisms have been proposed. The NMR solution structure of LfcinB may be more relevant to membrane interaction than that suggested by the X-ray structure of intact lactoferrin. Based on the solution structure, it is now possible to propose potential mechanisms for the antimicrobial action of LfcinB.

  1. Approximation of quadrilaterals by rational quadrilaterals in the plane

    Indian Academy of Sciences (India)

    diagonals and areas can be reduced to solving certain diophantine ... these problems into questions on the existence of infinitely many rational solutions on ... reduced the problem of finding rational quadrilaterals to the problem of finding ... Besicovitch [4] answered this question for the special cases of right-angled triangles.

  2. Duality and modular invariance in rational conformal field theories

    International Nuclear Information System (INIS)

    Li Miao.

    1990-03-01

    We investigate the polynomial equations which should be satisfied by the duality data for a rational conformal field theory. We show that by these duality data we can construct some vector spaces which are isomorphic to the spaces of conformal blocks. One can construct explicitly the inner product for the former if one deals with a unitary theory. These vector spaces endowed with an inner product are the algebraic reminiscences of the Hilbert spaces in a Chern-Simons theory. As by-products, we show that the polynomial equations involving the modular transformations for the one-point blocks on the torus are not independent. And along the way, we discuss the reconstruction of the quantum group in a rational conformal theory. Finally, we discuss the solution of structure constants for a physical theory. Making some assumption, we obtain a neat solution. And this solution in turn implies that the quantum groups of the left sector and of the right sector must be the same, although the chiral algebras need not to be the same. Some examples are given. (orig.)

  3. Solution structure of apamin determined by nuclear magnetic resonance and distance geometry

    Energy Technology Data Exchange (ETDEWEB)

    Pease, J.H.B.; Wemmer, D.E.

    1988-11-01

    The solution structure of the bee venom neurotoxin apamin has been determined with a distance geometry program using distance constraints derived from NMR. Twenty embedded structures were generated and refined by using the program DSPACE. After error minimization using both conjugate gradient and dynamics algorithms, six structures had very low residual error. Comparisons of these show that the backbone of the peptide is quite well-defined with the largest rms difference between backbone atoms in these structures of 1.34 /Angstrom/. The side chains have far fewer constraints and show greater variability in their positions. The structure derived here is generally consistent with the qualitative model previously described, with most differences occurring in the loop between the ..beta..-turn (residues 2-5) and the C-terminal ..cap alpha..-helix (residues 9-17). Comparisons are made with previously derived models from NMR data and other methods.

  4. Solution structure of apamin determined by nuclear magnetic resonance and distance geometry

    International Nuclear Information System (INIS)

    Pease, J.H.B.; Wemmer, D.E.

    1988-01-01

    The solution structure of the bee venom neurotoxin apamin has been determined with a distance geometry program using distance constraints derived from NMR. Twenty embedded structures were generated and refined by using the program DSPACE. After error minimization using both conjugate gradient and dynamics algorithms, six structures had very low residual error. Comparisons of these show that the backbone of the peptide is quite well-defined with the largest rms difference between backbone atoms in these structures of 1.34 /Angstrom/. The side chains have far fewer constraints and show greater variability in their positions. The structure derived here is generally consistent with the qualitative model previously described, with most differences occurring in the loop between the β-turn (residues 2-5) and the C-terminal α-helix (residues 9-17). Comparisons are made with previously derived models from NMR data and other methods

  5. Standby Gasoline Rationing Plan. Contingency gasoline rationing regulations

    Energy Technology Data Exchange (ETDEWEB)

    1979-02-01

    The Economic Regulatory Administration issues final rules with respect to standby gasoline rationing. The plan is designed for and would be used only in the event of a severe gasoline shortage. The plan provides that eligibility for ration allotments will be primarily on the basis of motor vehicle registrations. DOE will mail government ration checks to the parties named in a national vehicle registration file to be maintained by DOE. Ration recipients may cash these checks for ration coupons at various designated coupon issuance points. Retail outlets and other suppliers will be required to redeem the ration coupons received in exchange for gasoline sold. Supplemental gas will be given to high-priority activities. A ration banking system will be established with two separate and distinct of ration accounts: retail outlets and other suppliers will open redemption accounts for the deposit of redeemed ration rights; and individuals or firms may open ration rights accounts, which will operate in much the same manner as monetary checking accounts. A white market will be permitted for the sale of transfer of ration rights. A percentage of the total ration rights to be issued will be reserved for distribution to the states as a State Ration Reserve, to be used by the states primarily for the relief of hardship. A National Ration Reserave will also be established. All sections of the Standby Gasoline Rationing Regulations are analyzed. (MCW)

  6. Toward a Rational Design of Bioactive Glasses with Optimal Structural Features: Composition–Structure Correlations Unveiled by Solid-State NMR and MD Simulations

    Science.gov (United States)

    2013-01-01

    The physiological responses of silicate-based bioactive glasses (BGs) are known to depend critically on both the P content (nP) of the glass and its silicate network connectivity (N̅BOSi). However, while the bioactivity generally displays a nonmonotonic dependence on nP itself, recent work suggest that it is merely the net orthophosphate content that directly links to the bioactivity. We exploit molecular dynamics (MD) simulations combined with 31P and 29Si solid-state nuclear magnetic resonance (NMR) spectroscopy to explore the quantitative relationships between N̅BOSi, nP, and the silicate and phosphate speciations in a series of Na2O–CaO–SiO2–P2O5 glasses spanning 2.1 ≤ N̅BOSi ≤ 2.9 and variable P2O5 contents up to 6.0 mol %. The fractional population of the orthophosphate groups remains independent of nP at a fixed N̅BOSi-value, but is reduced slightly as N̅BOSi increases. Nevertheless, P remains predominantly as readily released orthophosphate ions, whose content may be altered essentially independently of the network connectivity, thereby offering a route to optimize the glass bioactivity. We discuss the observed composition-structure links in relation to known composition-bioactivity correlations, and define how Na2O–CaO–SiO2–P2O5 compositions exhibiting an optimal bioactivity can be designed by simultaneously altering three key parameters: the silicate network connectivity, the (ortho)phosphate content, and the nNa/nCa molar ratio. PMID:24364818

  7. Low Resolution Structure of RAR1-GST-Tag Fusion Protein in Solution

    International Nuclear Information System (INIS)

    Taube, M.; Kozak, M.; Jarmolowski, A.

    2010-01-01

    RAR1 is a protein required for resistance mediated by many R genes and function upstream of signaling pathways leading to H 2 O 2 accumulation. The structure and conformation of RAR1-GST-Tag fusion protein from barley (Hordeum vulgare) in solution was studied by the small angle scattering of synchrotron radiation. It was found that the dimer of RAR1-GST-Tag protein is characterized in solution by radius of gyration R G = 6.19 nm and maximal intramolecular vector D max = 23 nm. On the basis of the small angle scattering of synchrotron radiation SAXS data two bead models obtained by ab initio modeling are proposed. Both models show elongated conformations. We also concluded that molecules of fusion protein form: dimers in solution via interaction of GST domains. (authors)

  8. On global structure of general solution of the Chew-Sow equations

    International Nuclear Information System (INIS)

    Gerdt, V.P.

    1981-01-01

    The Chew-Low equations for static p-wave πN-scattering are considered. The equations are formulated in the form of a system of three nonlinear difference equations of the first order which have the general solution depending on three arbitrary periodic functions. An approach to the global construction of the general solution is suggested which is based on the series expansion in powers of one of the arbitrary functions C(ω) determining the structure of the invariant curve for the Chew-Low equations. It is shown that the initial nonlinear problem is reduced to the linear one in every order in C(ω). By means of solving the linear problem the general solution is found in the first-order approximation in C(ω) [ru

  9. Spectroscopic investigation of solutions temperature effect on structure of americium(3) complexes with ethylenediaminetetraacetate and hydroxyethylethylenediaminetriacetate

    International Nuclear Information System (INIS)

    Nikitenko, S.I.; Martynenko, L.I.; Pechurova, N.I.

    1985-01-01

    Temperature dependence of absorption band intensity in spectra of solutions AmA - and AmX, where A 4- - ethylenediaminetetraacetate, X 3- - hydroxyethyl ethylenediaminetriacetate, has been studied spectrophotometrically. It is detected, that with the increase in solution temperature in the range 25-86 deg C a redistribution of absorption band intensities in AmA - X and AmX spectra is observed. Spectrum of Am 3+ never varies in the studied temperature range. It is assumed, that the observed phenomenon is explained by the change in the structure of Am 3+ complexonates during solution heating. Values of ΔH of the processes of internal coordination sphere rebuilding are calculated: 3.3+-0.9 (AmA - ), 2.2+-0.8 (AmX) kJ/mol

  10. Calculating excess volumes of binary solutions with allowance for structural differences between mixed components

    Science.gov (United States)

    Balankina, E. S.

    2016-06-01

    Analytical dependences of a volume's properties on the differences between the geometric structures of initial monosystems are obtained for binary systems simulated by a grain medium. The effect of microstructural parameter k (the ratio of volumes of molecules of mixed components) on the concentration behavior of the relative excess molar volume of different types of real binary solutions is analyzed. It is established that the contribution due to differences between the volumes of molecules and coefficients of the packing density of mixed components is ~80-100% for mutual solutions of n-alkanes and ~55-80% of the experimental value of the relative excess molar volume for water solutions of n-alcohols.

  11. Structure of diphosphine complexes of Co(II) in solutions of organic compounds

    International Nuclear Information System (INIS)

    Saraev, V.V.; Mandyuk, I.M.; Ratovskii, G.V.; Dmitrieva, T.V.; Shmidt, F.K.

    1987-01-01

    The structure of the dichloride complexes of cobalt(II) with 1,2-bis(diphenylphosphino)ethane (DPPE) and 1,1-bis(diphenylphosphino)methane (DPPM) in organic solvents has been investigated by ESR and electronic spectroscopy. It has been shown that the low-spin complex Co(DPPE) 2 Cl 2 exists in dichloroethane and ethanol solutions in the form of a trigonal bipyramid. Cobalt dichloride reacts with DPPM to form 1:1 and 1:2 complexes, between which there is an equilibrium in a dichloroethane solution. The equilibrium is displaced under the action of the free diphosphine toward the formation of the 1:2 complex. Elimination of the diphosphine from the coordination sphere of cobalt occurs in an ethanol solution

  12. Covariant solutions of the Bethe-Salpeter equation and an application to the nucleon structure function

    International Nuclear Information System (INIS)

    Williams, A.G.

    1998-01-01

    There is a need for covariant solutions of bound state equations in order to construct realistic QCD based models of mesons and baryons. Furthermore, we ideally need to know the structure of these bound states in all kinematical regimes, which makes a direct solution in Minkowski space (without any 3-dimensional reductions) desirable. The Bethe-Salpeter equation (BSE) for bound states in scalar theories is reformulated and solved for arbitrary scattering kernels in terms of a generalized spectral representation directly in Minkowski space. This differs from the conventional Euclidean approach, where the BSE can only be solved in ladder approximation after a Wick rotation. An application of covariant Bethe-Salpeter solutions to a quark-diquark model of the nucleon is also briefly discussed. (orig.)

  13. Directional approach to spatial structure of solutions to the Navier–Stokes equations in the plane

    International Nuclear Information System (INIS)

    Konieczny, P; Mucha, P B

    2011-01-01

    We investigate a steady flow of incompressible fluid in the plane. The motion is governed by the Navier–Stokes equations with prescribed velocity u ∞ at infinity. The main result shows the existence of unique solutions for arbitrary force, provided sufficient largeness of u ∞ . Furthermore a spatial structure of the solution is obtained in comparison with the Oseen flow. A key element of our new approach is based on a setting which treats the direction of the flow as the time direction. The analysis is done in the framework of the Fourier transform taken in one (perpendicular) direction and a special choice of function spaces which take into account the inhomogeneous character of the symbol of the Oseen system. From that point of view our technique can be used as an effective tool in examining spatial asymptotics of solutions to other systems modelled by elliptic equations

  14. New Soliton-like Solutions and Multi-soliton Structures for Broer-Kaup System with Variable Coefficients

    International Nuclear Information System (INIS)

    Ji Mingjun; Lue Zhuosheng

    2005-01-01

    By using the further extended tanh method [Phys. Lett. A 307 (2003) 269; Chaos, Solitons and Fractals 17 (2003) 669] to the Broer-Kaup system with variable coefficients, abundant new soliton-like solutions and multi-soliton-like solutions are derived. Based on the derived multi-soliton-like solutions which contain arbitrary functions, some interesting multi-soliton structures are revealed.

  15. Mitigation of seismic action on engineering structure by innovative SERB - CITON Solution

    International Nuclear Information System (INIS)

    Serban, V.; Panait, A.; Androne, M.; Ciocan, G. A.

    2009-01-01

    The paper presents the advantage of the SERB-CITON innovative solution for increasing the seismic resistance of engineering structures as compared with other solutions for seismic protection of buildings. SERB devices (telescopic and isolation) used in an innovative solution to control, limit and damp the seismic building movement, have a capsulated structure and are capable to overtake large compression and tension loads with controlled deflection and large damping. The great difference in the building behavior during an earthquake results from the fact that a building (along with its foundation ground) make-up an oscillating system which represents a built-up of kinetic and potential energy of repeated seismic movement oscillations. The oscillating system may or not overtake and built-up the seismic energy from each soil oscillation, as a function of the location of the important Eigen vibration periods of the building within the spectral component of the seismic action. The main problem that needs to be solved by the seismic design of buildings consists in the transfer of a minimum amount of seismic energy from the ground to the building and in doing so for the transferred energy should not build-up in the building-ground oscillating system. The paper presents the classical, modern and innovative solution for mitigation of seismic actions. (authors)

  16. Local structure of Th1-xMO2 solid solutions (M = U, Pu)

    International Nuclear Information System (INIS)

    Hubert, S.; Heisbourg, G.; Moisy, Ph.; Dacheux, N.; Purans, J.E.

    2004-01-01

    X-ray absorption spectroscopy of Th 1-x U x O 2 and Th 1-x Pu x O 2 solid solutions was carried out on the Th, U L 3 -edges, and Pu L 3 edge to study the local structure environment of actinide mixed oxides. Various compositions of Th 1-x M x O 2 solid solutions have been prepared through the coprecipitation of the mixed oxalates from chloride or nitrate solutions: x = 0.11, 0.24, 0.37, 0.53, 0.67, 0.81, 0.91 and 1 for Th 1-x U x O 2 , and x = 0.13, 0.32, 0.66 and 1 for Th 1-x Pu x O 2 . They were characterized using X- ray diffraction. XRD analysis allowed to confirm that the variation of the lattice parameters varies linearly with the composition between the end members, suggesting that the atomic volume was conserved regardless of the details of the local distortions of the lattice, following the Vegard's law. Extending X-ray absorption fine structure (EXAFS) provides a direct characterization of the local distortions present in solid solutions. We found that opposite to the lattice parameter obtained by XRD, the interatomic distances given by EXAFS do not follow completely to neither the Vegard's law nor the virtual crystal approximation (VCA). However, the average lattice parameter obtained from EXAFS data for the first and the second shells agrees well with the one calculated from XRD data. (authors)

  17. High density liquid structure enhancement in glass forming aqueous solution of LiCl

    Science.gov (United States)

    Camisasca, G.; De Marzio, M.; Rovere, M.; Gallo, P.

    2018-06-01

    We investigate using molecular dynamics simulations the dynamical and structural properties of LiCl:6H2O aqueous solution upon supercooling. This ionic solution is a glass forming liquid of relevant interest in connection with the study of the anomalies of supercooled water. The LiCl:6H2O solution is easily supercooled and the liquid state can be maintained over a large decreasing temperature range. We performed simulations from ambient to 200 K in order to investigate how the presence of the salt modifies the behavior of supercooled water. The study of the relaxation time of the self-density correlation function shows that the system follows the prediction of the mode coupling theory and behaves like a fragile liquid in all the range explored. The analysis of the changes in the water structure induced by the salt shows that while the salt preserves the water hydrogen bonds in the system, it strongly affects the tetrahedral hydrogen bond network. Following the interpretation of the anomalies of water in terms of a two-state model, the modifications of the oxygen radial distribution function and the angular distribution function of the hydrogen bonds in water indicate that LiCl has the role of enhancing the high density liquid component of water with respect to the low density component. This is in agreement with recent experiments on aqueous ionic solutions.

  18. Statistical Investigation on Coherent Vortex Structure in Turbulent Drag Reducing Channel Flow with Blown Polymer Solution

    International Nuclear Information System (INIS)

    Ishitsuka, Shota; Motozawa, Masaaki; Kawaguchi, Yasuo; Iwamoto, Kaoru; Ando, Hirotomo; Senda, Tetsuya

    2011-01-01

    Coherent vortex structure in turbulent drag-reducing channel flow with blown polymer solution from the wall was investigated. As a statistical analysis, we carried out Galilean decomposition, swirling strength and linear stochastic estimation of the PIV data obtained by the PIV measurement in x – y plane. Reynolds number based on bulk velocity and channel height was set to 40000. As a result, the angle of shear layer that cleared up by using Galilean decomposition becomes small in the drag-reducing flow. Q3 events were observed near the shear layer. In addition, as a result of linear stochastic estimation (LSE) based on swirling strength, we confirmed that the velocity under the vortex core is strong in the water flow. This result shows Q2 (ejection) are dominant in the water flow. However, in the drag-reducing flow with blown polymer solution, the velocity above the vortex core become strong, that is, Q4 (sweep) events are relatively strong around the vortex core. This is the result of Q4 events to come from the channel center region because the polymer solution does not exist in this region. The typical structure like this was observed in the drag -reducing flow with blown polymer solution from the wall.

  19. Estruturas mistas em madeira-concreto: uma técnica racional para pontes de estradas vicinais Timber-concrete composite structures: a rational technique for bridges of vicinal roads

    Directory of Open Access Journals (Sweden)

    Julio Soriano

    2009-07-01

    in rural buildings, making composite structures, constitutes a possible solution for presenting adequate structural and economical performances and durability too. In particular, the effectiveness of this structural system must be assured by a connection at the interface of the materials, and it can be of discrete (metallic elements: screws, steel bars, nails etc or continuous types (epoxy adhesive. Several kinds of civil construction applications can be contemplated by this structural system, as in restorations or construction of new bridges. In fact, along the vicinal roads, there is a large number of timber bridges that need restorations and there is a need to construct new bridges as well. General speaking, bridges are exposed to severe weather and loading conditions, and, thus, they must be carefully studied, so that the connection mechanisms can be more precisely evaluated, as well as the composite structure behavior during its entire life. In this context, by analyzing the several aspects that involve the performance of the timber-concrete composite structures and, also the mechanical behavior of the connections in these structures, we conclude, in this article, that this construction technique is feasible for bridges in vicinal roads. Further, additional research on the long-term loading effects, temperature and moisture variations, is necessary to improve the simulation models.

  20. Structural aspects of magnetic fluid stabilization in aqueous agarose solutions

    Energy Technology Data Exchange (ETDEWEB)

    Nagornyi, A.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Petrenko, V.I., E-mail: vip@nf.jinr.ru [Joint Institute for Nuclear Research, Dubna (Russian Federation); Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Avdeev, M.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Yelenich, O.V.; Solopan, S.O.; Belous, A.G. [V.I.Vernadsky Institute of General and Inorganic Chemistry of the Ukrainian NAS, Kyiv (Ukraine); Gruzinov, A.Yu. [National Research Centre “Kurchatov Institute”, Moscow (Russian Federation); Ivankov, O.I. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Institute for Safety Problems of Nuclear Power Plants of the Ukrainian NAS, Kyiv (Ukraine); Bulavin, L.A. [Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Institute for Safety Problems of Nuclear Power Plants of the Ukrainian NAS, Kyiv (Ukraine)

    2017-06-01

    Structure characterization of magnetic fluids (MFs) synthesized by three different methods in aqueous solutions of agarose was done by means of small-angle neutron (SANS) and synchrotron X-ray scattering (SAXS). The differences in the complex aggregation observed in the studied magnetic fluids were related to different stabilizing procedures of the three kinds of MFs. The results of the analysis of the scattering (mean size of single polydisperse magnetic particles, fractal dimensions of the aggregates) are consistent with the data of transmission electron microscopy (TEM). - Highlights: • MFs synthesized by three different methods in agarose solution were studied. • all MFs are agglomerated colloidal systems whose structures are nevertheless stable in time. • differences in the complex aggregation were observed in the studied magnetic fluids. • results of the SAXS and SANS analysis are consistent with TEM data.

  1. Characterization of swollen structure of high-density polyelectrolyte brushes in salt solution by neutron reflectivity

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Motoyasu; Takahara, Atsushi [Institute for Materials Chemistry and Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Terayama, Yuki [Graduate School of Engineering, Kyushu University (Japan); Hino, Masahiro [Reactor Research Institute, Kyoto University (Japan); Ishihara, Kazuhiko, E-mail: takahara@cstf.kyushu-u.ac.j [Graduate School of Engineering, University of Tokyo (Japan)

    2009-08-01

    Zwitterionic and cationic polyelectrolyte brushes on quartz substrate were prepared by surface-initiated atom transfer radical polymerization of 2-(methacryloyloxy)ethyl phosphorylcholine (MPC) and 2-(methacryloyloxy)ethyltrimethylammonium chloride (METAC), respectively. The effects of ionic strength on brush structure and surface properties of densely grafted polyelectrolyte brushes were analysed by neutron reflectivity (NR) measurements. NR at poly(METAC)/D{sub 2}O and poly(MPC)/D{sub 2}O interface revealed that the grafted polymer chains were fairly extended from the substrate surface, while the thickness reduction of poly(METAC) brush was observed in 5.6 M NaCl/D{sub 2}O solution due to the screening of the repulsive interaction between polycations by hydrated salt ions. Interestingly, no structural change was observed in poly(MPC) brush even in a salt solution probably due to the unique interaction properties of phosphorylcholine units.

  2. Numerical solution of quadratic matrix equations for free vibration analysis of structures

    Science.gov (United States)

    Gupta, K. K.

    1975-01-01

    This paper is concerned with the efficient and accurate solution of the eigenvalue problem represented by quadratic matrix equations. Such matrix forms are obtained in connection with the free vibration analysis of structures, discretized by finite 'dynamic' elements, resulting in frequency-dependent stiffness and inertia matrices. The paper presents a new numerical solution procedure of the quadratic matrix equations, based on a combined Sturm sequence and inverse iteration technique enabling economical and accurate determination of a few required eigenvalues and associated vectors. An alternative procedure based on a simultaneous iteration procedure is also described when only the first few modes are the usual requirement. The employment of finite dynamic elements in conjunction with the presently developed eigenvalue routines results in a most significant economy in the dynamic analysis of structures.

  3. Removal of Cadmium from Aqueous Solution by Nano Structured γ-Alumina

    Directory of Open Access Journals (Sweden)

    Seyed Hassan Zavar Mousavi

    2012-01-01

    Full Text Available In this study the use of nano structured γ-alumina as a new and convince adsorbent for removal of cadmium ions from aqueous solution was investigated. The equilibrium adsorption level was determined as a function of the solution pH, temperature, contact time, initial adsorbate concentration and adsorbent doses. Adsorption isotherms of Cd(II on adsorbents were determined and correlated with common isotherm equations such as Langmuir, Freundlich and Tempkin models. The isotherm data fitted well to the Langmuir isotherm. The maximum adsorption capacity for Cd(II on nano structured γ-alumina was 76.92 mg g-1. The adsorption kinetics was investigated and the best fit was achieved by a second-order equation. The thermodynamic parameters such as free energy (ΔG0, enthalpy (ΔH0 and entropy changes (ΔS0 for the adsorption of Cd(II were computed to predict the nature of adsorption process.

  4. Structural transitions in the titanium alloy β-CEZ studied by precipitation mechanisms after solution treatment

    International Nuclear Information System (INIS)

    Angelier, C.; Bechet, J.

    1994-01-01

    The β-CEZ, a high strength titanium alloy developed for aerospace engine applications, is a α/β near β alloy. A wide variety of phase transformations and attendant nodular, lamellar and mixed microstructures are possible according to thermomechanical treatment conditions. The aim of this present paper is to illustrate the influence of solution treat-ment temperature on equilibrium microstructures and continuous cooling transformations. Solution treatment temperature controls the volume fraction of primary α particles and composition of the β-matrix. Therefore the transformation during continuous cooling from α/β or β field depends on β-matrix stability and potential sites amount of α precipitation. After a β solution treatment, the α particles are disappeared and the β phase contains all alloying elements; the continuous cooling transformation produces a Widmanstaetten structure. If the cooling rate or/and the solution treatment temperature in the α/β field are sufficiently low, the microstructure consists only of nodular morphology. During α particles growth the α volume fraction increases as equilibrium and the decreasing of growth kinetic leads to supersaturated β matrix and Widmanstaetten α precipitation. The final microstructures are mixed. The influence of solution trat-ment temperature and cooling rate on nucleation and growth mechanisms is specially developed. (orig.)

  5. Rational decisions, random matrices and spin glasses

    Science.gov (United States)

    Galluccio, Stefano; Bouchaud, Jean-Philippe; Potters, Marc

    We consider the problem of rational decision making in the presence of nonlinear constraints. By using tools borrowed from spin glass and random matrix theory, we focus on the portfolio optimisation problem. We show that the number of optimal solutions is generally exponentially large, and each of them is fragile: rationality is in this case of limited use. In addition, this problem is related to spin glasses with Lévy-like (long-ranged) couplings, for which we show that the ground state is not exponentially degenerate.

  6. Structure of polyacrylic acid and polymethacrylic acid solutions : a small angle neutron scattering study

    OpenAIRE

    Moussaid , A.; Schosseler , F.; Munch , J.; Candau , S.

    1993-01-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiemnts. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to t...

  7. The Staphylococcus aureus extracellular adherence protein (Eap) adopts an elongated but structured conformation in solution

    OpenAIRE

    Hammel, Michal; Němeček, Daniel; Keightley, J. Andrew; Thomas, George J.; Geisbrecht, Brian V.

    2007-01-01

    The extracellular adherence protein (Eap) of Staphylococcus aureus participates in a wide range of protein–protein interactions that facilitate the initiation and dissemination of Staphylococcal disease. In this report, we describe the use of a multidisciplinary approach to characterize the solution structure of full-length Eap. In contrast to previous reports suggesting that a six-domain isoform of Eap undergoes multimerization, sedimentation equilibrium analytical ultracentrifugation data r...

  8. Development of a stealth carrier system for structural studies of membrane proteins in solution

    DEFF Research Database (Denmark)

    Maric, Selma

    Structural studies of membrane proteins remain a great experimental challenge. Functional reconstitution into artificial carriers that mimic the native bilayer environment allows for the handling of membrane proteins in solution and enables the use of small-angle scattering techniques for fast...... and reliable structural analysis. The difficulty with this approach is that the carrier discs contribute to the measured scattering intensity in a highly non-trivial fashion, making subsequent data analysis challenging. This thesis presents the development of a specifically deuterated, stealth nanodisc system...

  9. Steric structure and thermodynamic aspects of Dy3+ complexes with aminobenzoic acids in aqueous solutions

    International Nuclear Information System (INIS)

    Kondrashina, Yu.G.; Mustafina, A.R.; Vul'fson, S.G.

    1994-01-01

    Stability and structure of dysprosium(3) aminobenzoate complexes with molar ratios Dy:L 1:1 and 1:2 (HL-aminobenzoic acid) in aqueous solutions are determined on the basis of pH-metric and paramagnetic birefringence data. The increase of conjugation effect in the series of benzoic, meta- ortho-, and para-aminobenzoic acid results in the increase of stability of 1:1 and 1:2 complexes. Features of the structure and coordination of ligands in dysprosium complexes with meta-, ortho-, and para-aminobenzoic acid are considered. 11 refs.; 4 figs.; 2 tabs

  10. Solution structure of the major fish allergen parvalbumin Sco j 1 derived from the Pacific mackerel

    OpenAIRE

    Kumeta, Hiroyuki; Nakayama, Haruka; Ogura, Kenji

    2017-01-01

    Although fish is an important part of the human diet, it is also a common source of food allergy. The major allergen in fish is parvalbumin, a well-conserved Ca2+-binding protein found in the white muscle of many fish species. Here, we studied the solution structure of the parvalbumin Sco j 1, derived from the Pacific mackerel, using nuclear magnetic resonance spectroscopy. We mapped the IgE-binding epitope proposed in a recent study onto the present structure. Interestingly, three of four re...

  11. The spectroscopy and structure of some lanthanide chlorides in amide solutions

    International Nuclear Information System (INIS)

    Legendziewicz, J.; Bukietynska, K; Jezowsky-Trzebiatowska, B.

    1974-01-01

    The absorption spectra of Pr, Nd, Ho, and Er anhydrous and hydrated chlorides in formamide, methyl-, dimethyl-, and diethylformamide solutions have been investigated in the range of 8000 - 4200 cm -1 . By the Judd-Oefelt method of intensity analysis and by calculating the nepheloauxetic effect, the first coordination sphere of lanthanide ions and the approximate symmetry of amide solvates of anhydrous and hydrated lanthanide chlorides were determined. A difference between symmetry and coordination numbers for light and heavy lanthanide solvates has been found. Some considerations regarding the structure of lanthanide solvates and structure of amide molecules have been made. (B.T.)

  12. Solution structure and dynamics of C-terminal regulatory domain of Vibrio vulnificus extracellular metalloprotease

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Ji-Hye; Kim, Heeyoun [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Park, Jung Eun [Department of Biotechnology, College of Natural Sciences, Chosun University, Gwangju 501-759 (Korea, Republic of); Lee, Jung Sup, E-mail: jsplee@mail.chosun.ac.kr [Department of Biotechnology, College of Natural Sciences, Chosun University, Gwangju 501-759 (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of)

    2013-01-11

    Highlights: Black-Right-Pointing-Pointer We have determined solution structures of vEP C-terminal regulatory domain. Black-Right-Pointing-Pointer vEP C-ter100 has a compact {beta}-barrel structure with eight anti-parallel {beta}-strands. Black-Right-Pointing-Pointer Solution structure of vEP C-ter100 shares its molecular topology with that of the collagen-binding domain of collagenase. Black-Right-Pointing-Pointer Residues in the {beta}3 region of vEP C-ter100 might be important in putative ligand/receptor binding. Black-Right-Pointing-Pointer vEP C-ter100 interacts strongly with iron ion. -- Abstract: An extracellular metalloprotease (vEP) secreted by Vibrio vulnificus ATCC29307 is a 45-kDa proteolytic enzyme that has prothrombin activation and fibrinolytic activities during bacterial infection. The action of vEP could result in clotting that could serve to protect the bacteria from the host defense machinery. Very recently, we showed that the C-terminal propeptide (C-ter100), which is unique to vEP, is involved in regulation of vEP activity. To understand the structural basis of this function of vEP C-ter100, we have determined the solution structure and backbone dynamics using multidimensional nuclear magnetic resonance spectroscopy. The solution structure shows that vEP C-ter100 is composed of eight anti-parallel {beta}-strands with a unique fold that has a compact {beta}-barrel formation which stabilized by hydrophobic and hydrogen bonding networks. Protein dynamics shows that the overall structure, including loops, is very rigid and stabilized. By structural database analysis, we found that vEP C-ter100 shares its topology with that of the collagen-binding domain of collagenase, despite low sequence homology between the two domains. Fluorescence assay reveals that vEP C-ter100 interacts strongly with iron (Fe{sup 3+}). These findings suggest that vEP protease might recruit substrate molecules, such as collagen, by binding at C-ter100 and that vEP participates

  13. Geometric Rationalization for Freeform Architecture

    KAUST Repository

    Jiang, Caigui

    2016-06-20

    The emergence of freeform architecture provides interesting geometric challenges with regards to the design and manufacturing of large-scale structures. To design these architectural structures, we have to consider two types of constraints. First, aesthetic constraints are important because the buildings have to be visually impressive. Sec- ond, functional constraints are important for the performance of a building and its e cient construction. This thesis contributes to the area of architectural geometry. Specifically, we are interested in the geometric rationalization of freeform architec- ture with the goal of combining aesthetic and functional constraints and construction requirements. Aesthetic requirements typically come from designers and architects. To obtain visually pleasing structures, they favor smoothness of the building shape, but also smoothness of the visible patterns on the surface. Functional requirements typically come from the engineers involved in the construction process. For exam- ple, covering freeform structures using planar panels is much cheaper than using non-planar ones. Further, constructed buildings have to be stable and should not collapse. In this thesis, we explore the geometric rationalization of freeform archi- tecture using four specific example problems inspired by real life applications. We achieve our results by developing optimization algorithms and a theoretical study of the underlying geometrical structure of the problems. The four example problems are the following: (1) The design of shading and lighting systems which are torsion-free structures with planar beams based on quad meshes. They satisfy the functionality requirements of preventing light from going inside a building as shad- ing systems or reflecting light into a building as lighting systems. (2) The Design of freeform honeycomb structures that are constructed based on hex-dominant meshes with a planar beam mounted along each edge. The beams intersect without

  14. Structures of larger proteins in solution: Three- and four-dimensional heteronuclear NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Gronenborn, A.M.; Clore, G.M. [National Institutes of Health, Bethesda, MD (United States)

    1994-12-01

    Complete understanding of a protein`s function and mechanism of action can only be achieved with a knowledge of its three-dimensional structure at atomic resolution. At present, there are two methods available for determining such structures. The first method, which has been established for many years, is x-ray diffraction of protein single crystals. The second method has blossomed only in the last 5 years and is based on the application of nuclear magnetic resonance (NMR) spectroscopy to proteins in solution. This review paper describes three- and four-dimensional NMR methods applied to protein structure determination and was adapted from Clore and Gronenborn. The review focuses on the underlying principals and practice of multidimensional NMR and the structural information obtained.

  15. Effect of Concentration on the Interfacial and Bulk Structure of Ionic Liquids in Aqueous Solution.

    Science.gov (United States)

    Cheng, H-W; Weiss, H; Stock, P; Chen, Y-J; Reinecke, C R; Dienemann, J-N; Mezger, M; Valtiner, M

    2018-02-27

    Bio and aqueous applications of ionic liquids (IL) such as catalysis in micelles formed in aqueous IL solutions or extraction of chemicals from biologic materials rely on surface-active and self-assembly properties of ILs. Here, we discuss qualitative relations of the interfacial and bulk structuring of a water-soluble surface-active IL ([C 8 MIm][Cl]) on chemically controlled surfaces over a wide range of water concentrations using both force probe and X-ray scattering experiments. Our data indicate that IL structuring evolves from surfactant-like surface adsorption at low IL concentrations, to micellar bulk structure adsorption above the critical micelle concentration, to planar bilayer formation in ILs with Interfacial structuring is controlled by mesoscopic bulk structuring at high water concentrations. Surface chemistry and surface charges decisively steer interfacial ordering of ions if the water concentration is low and/or the surface charge is high. We also demonstrate that controlling the interfacial forces by using self-assembled monolayer chemistry allows tuning of interfacial structures. Both the ratio of the head group size to the hydrophobic tail volume as well as the surface charging trigger the bulk structure and offer a tool for predicting interfacial structures. Based on the applied techniques and analyses, a qualitative prediction of molecular layering of ILs in aqueous systems is possible.

  16. Seismodynamics of extended underground structures and soils: Statement of the problem and self-similar solutions

    Science.gov (United States)

    Georgievskii, D. V.; Israilov, M. Sh.

    2015-07-01

    In the problems of common vibrations of extended underground structures (pipelines and tunnels) and soil, an approach of the one-dimensional deformation of the medium is developed; this approach is based on the assumption that the soil deformation in the direction of seismic wave propagation coinciding with the pipeline axis is prevailing. The analytic solutions are obtained in the cases where the wave velocity in the soil is respectively less or greater than the wave velocity in the pipeline. The parameters influencing the pipeline fracture are revealed and methods for increasing the seismic stability of such structures are given. The possibility of the pipeline fatigue fracture is pointed out. The statements and solutions of parabolic problems modeling the physical phenomena in soils in the case of discontinuous velocity on the boundaries at the initial time are given. The notion of generalized vorticity diffusion is introduced and the cases of self-similarity existence are classified. A detailed analysis is performed for the non-Newtonian polynomial fluid, the medium close in properties to the rigidly ideally plastic body, and the viscoplastic Shvedov—Bingham body. In the case of physically linear medium, new self-similar solutions are obtained which describe the process of unsteady axially symmetric shear in spherical coordinates. The first approximation to the asymptotic solution of the problem of the vortex sheet diffusion is constructed in a medium with small polynomial nonlinearity. The solutions polynomially decreasing to zero as the self-similar variable increases are proposed in the class of two-constant fluids.

  17. Rational homoclinic solution and rogue wave solution for the ...

    Indian Academy of Sciences (India)

    2015-11-27

    Proceedings of the International Workshop/Conference on Computational Condensed Matter Physics and Materials Science (IWCCMP-2015). Posted on November 27, 2015. Guest Editors: Anurag Srivastava, C. S. Praveen, H. S. Tewari. © 2017 Indian Academy of Sciences, Bengaluru. Contact | Site index.

  18. Rational homoclinic solution and rogue wave solution for the ...

    Indian Academy of Sciences (India)

    –4]. Rogue waves were first observed in deep ocean [5]. A wave can be called a rogue wave when its height and steepness is much greater than the average crest, and appears from nowhere and disappears without a trace [6]. Rogue waves ...

  19. Local structural relaxation around Co2+ along the hardystonite-Co-åkermanite melilite solid solution

    Science.gov (United States)

    Ardit, Matteo; Cruciani, Giuseppe; Dondi, Michele

    2012-10-01

    Six pure compounds belonging to the hardystonite (Ca2ZnSi2O7)-Co-åkermanite (Ca2CoSi2O7) solid solution were investigated by the combined application of X-ray powder diffraction and electronic absorption spectroscopy. Structural refinements of the XRPD data revealed a negative excess volume of mixing due to the single isovalent substitution of Co for Zn in the tetrahedral site. In agreement with the diffraction data, deconvolution of the optical spectra showed a progressive decreasing of the crystal field strength parameter 10 Dq moving toward the Co-åkermanite end-member, meaning that the local cobalt-oxygen bond distance, Co}}{-}{{O}}rangle^{{local}} , increased along the join with the amount of cobalt. The calculated structural relaxation coefficient around the fourfold coordinated Co2+ in the Ca2(Zn1- x Co x )Si2O7 join was ɛ = 0.69, very far from the one predicted by the Vegard's law ( ɛ = 0) and at variance with ɛ = 0.47 previously found for tetrahedrally coordinated Co2+ in gahnite-Co-aluminate spinel solid solution. This difference is consistent with the largest constraints existing on the spinel structure, based on cubic closest packing, compared to the more flexible layered melilite structure.

  20. Problems and their solutions in practical application of Eurocodes in seismic design of RC structures

    Directory of Open Access Journals (Sweden)

    Milev Jordan

    2016-01-01

    Full Text Available The main purpose of the paper is to present practical application of Eurocodes in the field of RC structures design. The selected examples represent the main problems in practical application of Eurocodes for seismic analysis and design of RC Structures in Bulgarian construction practice. The analysis is focused on some structural and economic problems as well as on some contradictions in Eurocode 8 itself. Special attention is paid to the practical solution of the following problems: recognition of torsionally flexible systems, stiffness reduction of RC elements for linear analysis dimensions and detailing of confined boundary areas of shear walls, detailing of wall structures, etc. Those problems appear during the practical design of some buildings in Bulgaria. Several proposals for solving some problems defined in the paper are presented through some practical examples. Some conclusions are made for further application of Eurocode 8 in the design and construction practice. The importance of some rules and procedures in Eurocode 8 is supported by the examples of damaged RC members during the past earthquakes. The problems of Eurocode 8 and their solutions are illustrated through the experience of Bulgarian construction practice.

  1. Solution structure of the cold-shock-like protein from Rickettsia rickettsii

    International Nuclear Information System (INIS)

    Gerarden, Kyle P.; Fuchs, Andrew M.; Koch, Jonathan M.; Mueller, Melissa M.; Graupner, David R.; O’Rorke, Justin T.; Frost, Caleb D.; Heinen, Heather A.; Lackner, Emily R.; Schoeller, Scott J.; House, Paul G.; Peterson, Francis C.; Veldkamp, Christopher T.

    2012-01-01

    The solution structure of the cold-shock-like protein from R. rickettsii, the causative agent of Rocky Mountain spotted fever, is reported. Rocky Mountain spotted fever is caused by Rickettsia rickettsii infection. R. rickettsii can be transmitted to mammals, including humans, through the bite of an infected hard-bodied tick of the family Ixodidae. Since the R. rickettsii genome contains only one cold-shock-like protein and given the essential nature of cold-shock proteins in other bacteria, the structure of the cold-shock-like protein from R. rickettsii was investigated. With the exception of a short α-helix found between β-strands 3 and 4, the solution structure of the R. rickettsii cold-shock-like protein has the typical Greek-key five-stranded β-barrel structure found in most cold-shock domains. Additionally, the R. rickettsii cold-shock-like protein, with a ΔG of unfolding of 18.4 kJ mol −1 , has a similar stability when compared with other bacterial cold-shock proteins

  2. NMR solution structure of the mitochondrial F1beta presequence from Nicotiana plumbaginifolia.

    Science.gov (United States)

    Moberg, Per; Nilsson, Stefan; Ståhl, Annelie; Eriksson, Anna-Carin; Glaser, Elzbieta; Mäler, Lena

    2004-03-05

    We have isolated, characterized and determined the three-dimensional NMR solution structure of the presequence of ATPsynthase F1beta subunit from Nicotiana plumbaginifolia. A general method for purification of presequences is presented. The method is based on overexpression of a mutant precursor containing a methionine residue introduced at the processing site, followed by CNBr-cleavage and purification of the presequence on a cation-exchange column. The F1beta presequence, 53 amino acid residues long, retained its native properties as evidenced by inhibition of in vitro mitochondrial import and processing at micromolar concentrations. CD spectroscopy revealed that the F1beta presequence formed an alpha-helical structure in membrane mimetic environments such as SDS and DPC micelles (approximately 50% alpha-helix), and in acidic phospholipid bicelles (approximately 60% alpha-helix). The NMR solution structure of the F1beta presequence in SDS micelles was determined on the basis of 518 distance and 21 torsion angle constraints. The structure was found to contain two helices, an N-terminal amphipathic alpha-helix (residues 4-15) and a C-terminal alpha-helix (residues 43-53), separated by a largely unstructured 27 residue long internal domain. The N-terminal amphipathic alpha-helix forms the putative Tom20 receptor binding site, whereas the C-terminal alpha-helix is located upstream of the mitochondrial processing peptidase cleavage site.

  3. Supercooling of aqueous dimethylsulfoxide solution at normal and high pressures: Evidence for the coexistence of phase-separated aqueous dimethylsulfoxide solutions of different water structures

    Science.gov (United States)

    Kanno, H.; Kajiwara, K.; Miyata, K.

    2010-05-01

    Supercooling behavior of aqueous dimethylsulfoxide (DMSO) solution was investigated as a function of DMSO concentration and at high pressures. A linear relationship was observed for TH (homogeneous ice nucleation temperature) and Tm (melting temperature) for the supercooling of aqueous DMSO solution at normal pressure. Analysis of the DTA (differential thermal analysis) traces for homogeneous ice crystallization in the bottom region of the TH curve for a DMSO solution of R =20 (R: moles of water/moles of DMSO) at high pressures supported the contention that the second critical point (SCP) of liquid water should exist at Pc2=˜200 MPa and at Tc2pressure of SCP, Tc2: temperature of SCP). The presence of two TH peaks for DMSO solutions (R =15, 12, and 10) suggests that phase separation occurs in aqueous DMSO solution (R ≤15) at high pressures and low temperatures (pressure dependence of the two TH curves for DMSO solutions of R =10 and 12 indicates that the two phase-separated components in the DMSO solution of R =10 have different liquid water structures [LDL-like and HDL-like structures (LDL: low-density liquid water, HDL: high-density liquid water)] in the pressure range of 120-230 MPa.

  4. Consumer rationality in choice

    NARCIS (Netherlands)

    Conlon, B.J.

    2001-01-01

    The dissertation concentrates on consumer choice and the ability of current modelling approaches to capture the underlying behaviour of the individual decision-makers. The standard assumption of a rational utility maximising individual and its implications for observed behaviour are examined and

  5. Universal and Relative Rationality

    Directory of Open Access Journals (Sweden)

    Nathaniel Goldberg

    2009-01-01

    Full Text Available In this paper I illustrate how a basic kind of universal rationality can be profitably combined with undeniable instances of relativism. I do so by engaging Michael Friedman’s recent response to a challenge from Thomas Kuhn.

  6. The rational complementarity problem

    NARCIS (Netherlands)

    Heemels, W.P.M.H.; Schumacher, J.M.; Weiland, S.

    1999-01-01

    An extension of the linear complementarity problem (LCP) of mathematical programming is the so-called rational complementarity problem (RCP). This problem occurs if complementarity conditions are imposed on input and output variables of linear dynamical input/state/output systems. The resulting

  7. Rational equity bubbles

    OpenAIRE

    Zhou, Ge

    2012-01-01

    This paper discusses the existence of a bubble in the pricing of an asset that pays positive dividends. I show that rational bubbles can exist in a growing economy. The existence of bubbles depends on the relative magnitudes of risk aversion to consumption and to wealth. Furthermore, I examine how an exogenous shock in technology might trigger bubbles.

  8. Ideal Theory, Real Rationality

    DEFF Research Database (Denmark)

    Flyvbjerg, Bent

    Understanding rationality and power are key to understanding actual political and administrative behavior. Political and administrative theory that ignores this fact stand in danger of being at best irrelevant or, at worst part of the problem it whishes to solve. The paper presents Jürgen Habermas...

  9. Diagnosis, Dogmatism, and Rationality.

    Science.gov (United States)

    Rabinowitz, Jonathan; Efron, Noah J.

    1997-01-01

    Presents findings suggesting that misdiagnoses frequently stem from flaws in human information processing, particularly in collecting and using information. Claims that improved diagnostic tools will not remedy the problem. Drawing on the work of Karl Popper and Robin Collingwood, proposes operational principles to ensure a rational diagnostic…

  10. Hegel's phenomenology of rationality

    DEFF Research Database (Denmark)

    Huggler, Jørgen

    2009-01-01

    The aim of this chapter is to elucidate Hegel's conception of rationality in the Phänomenologie des Geistes (1807), and to defend the thesis that he is an author engaged in discussion with a wide variety of sources. He uses sceptical reasoning to form a line of argument with a necessary progression...

  11. Porous PDMS structures for the storage and release of aqueous solutions into fluidic environments.

    Science.gov (United States)

    Thurgood, Peter; Baratchi, Sara; Szydzik, Crispin; Mitchell, Arnan; Khoshmanesh, Khashayar

    2017-07-11

    Typical microfluidic systems take advantage of multiple storage reservoirs, pumps and valves for the storage, driving and release of buffers and other reagents. However, the fabrication, integration, and operation of such components can be difficult. In particular, the reliance of such components on external off-chip equipment limits their utility for creating self-sufficient, stand-alone microfluidic systems. Here, we demonstrate a porous sponge made of polydimethylsiloxane (PDMS), which is fabricated by templating microscale water droplets using a T-junction microfluidic structure. High-resolution microscopy reveals that this sponge contains a network of pores, interconnected by small holes. This unique structure enables the sponge to passively release stored solutions very slowly. Proof-of-concept experiments demonstrate that the sponge can be used for the passive release of stored solutions into narrow channels and circular well plates, with the latter used for inducing intracellular calcium signalling of immobilised endothelial cells. The release rate of stored solutions can be controlled by varying the size of interconnecting holes, which can be easily achieved by changing the flow rate of the water injected into the T-junction. We also demonstrate the active release of stored liquids into a fluidic channel upon the manual compression of the sponge. The developed PDMS sponge can be easily integrated into complex micro/macro fluidic systems and prepared with a wide array of reagents, representing a new building block for self-sufficient microfluidic systems.

  12. Self-interacting inelastic dark matter: a viable solution to the small scale structure problems

    Energy Technology Data Exchange (ETDEWEB)

    Blennow, Mattias; Clementz, Stefan; Herrero-Garcia, Juan, E-mail: emb@kth.se, E-mail: scl@kth.se, E-mail: juan.herrero-garcia@adelaide.edu.au [Department of Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, 106 91 Stockholm (Sweden)

    2017-03-01

    Self-interacting dark matter has been proposed as a solution to the small-scale structure problems, such as the observed flat cores in dwarf and low surface brightness galaxies. If scattering takes place through light mediators, the scattering cross section relevant to solve these problems may fall into the non-perturbative regime leading to a non-trivial velocity dependence, which allows compatibility with limits stemming from cluster-size objects. However, these models are strongly constrained by different observations, in particular from the requirements that the decay of the light mediator is sufficiently rapid (before Big Bang Nucleosynthesis) and from direct detection. A natural solution to reconcile both requirements are inelastic endothermic interactions, such that scatterings in direct detection experiments are suppressed or even kinematically forbidden if the mass splitting between the two-states is sufficiently large. Using an exact solution when numerically solving the Schrödinger equation, we study such scenarios and find regions in the parameter space of dark matter and mediator masses, and the mass splitting of the states, where the small scale structure problems can be solved, the dark matter has the correct relic abundance and direct detection limits can be evaded.

  13. Novel electrode structure in a DBD reactor applied to the degradation of phenol in aqueous solution

    Science.gov (United States)

    Mercado-Cabrera, Antonio; Peña-Eguiluz, Rosendo; López-Callejas, Régulo; Jaramillo-Sierra, Bethsabet; Valencia-Alvarado, Raúl; Rodríguez-Méndez, Benjamín; Muñoz-Castro, Arturo E.

    2017-07-01

    Phenol degradation experimental results are presented in a similar wastewater aqueous solution using a non-thermal plasma reactor in a coaxial dielectric barrier discharge. The novelty of the work is that one of the electrodes of the reactor has the shape of a hollow screw which shows an enhanced efficiency compared with a traditional smooth structure. The experimentation was carried out with gas mixtures of 90% Ar-10% O2, 80% Ar-20% O2 and 0% Ar-100% O2. After one hour of treatment the removal efficiency was 76%, 92%, and 97%, respectively, assessed with a gas chromatographic mass spectrometry technique. For both reactors used, the ozone concentration was measured. The screw electrode required less energy, for all gas mixtures, than the smooth electrode, to maintain the same ozone concentration. On the other hand, it was also observed that in both electrodes the electrical conductivity of the solution changed slightly from ˜0.0115 S m-1 up to ˜0.0430 S m-1 after one hour of treatment. The advantages of using the hollow screw electrode structure compared with the smooth electrode were: (1) lower typical power consumption, (2) the generation of a uniform plasma throughout the reactor benefiting the phenol degradation, (3) a relatively lower temperature of the aqueous solution during the process, and (4) the plasma generation length is larger.

  14. Effect of dope solution temperature on the membrane structure and membrane distillation performance

    Science.gov (United States)

    Nawi, N. I. M.; Bilad, M. R.; Nordin, N. A. H. M.

    2018-04-01

    Membrane distillation (MD) is a non-isothermal process applicable to purify water using hydrophobic membrane. Membrane in MD is hydrophobic, permeable to water vapor but repels liquid water. MD membrane is expected to pose high flux, high fouling and scaling resistances and most importantly high wetting resistance. This study develops flat-sheet polyvinylidene fluoride (PVDF) membrane by exploring both liquid-liquid and liquid-solid phase inversion technique largely to improve its wetting resistance and flux performance. We hypothesize that temperature of dope solution play roles in solid-liquid separation during membrane formation and an optimum balance between liquid-liquid and liquid-solid (crystallization) separation leads to highly performance PVDF membrane. Findings obtained from differential scanning calorimeter test show that increasing dope solution temperature reduces degree of PVDF crystallinity and suppresses formation of crystalline structure. The morphological images of the resulting membranes show that at elevated dope solution temperature (40, 60, 80 and 100°C), the spherulite-like structures are formed across the thickness of membranes ascribed from due to different type of crystals. The performance of direct-contact MD shows that the obtained flux of the optimum dope temperature (60°C) of 10.8 L/m2h is comparable to commercial PTFE-based MD membrane.

  15. Ascorbic Acid and BSA Protein in Solution and Films: Interaction and Surface Morphological Structure

    Directory of Open Access Journals (Sweden)

    Rafael R. G. Maciel

    2013-01-01

    Full Text Available This paper reports on the study of the interactions between ascorbic acid (AA and bovine serum albumin (BSA in aqueous solution as well as in films (BSA/AA films prepared by the layer-by-layer technique. Regarding to solution studies, a hyperchromism (in the range of ultraviolet was found as a function of AA concentration, which suggested the formation of aggregates from AA and BSA. Binding constant, , determined for aggregates from BSA and AA was found to be about 102 M−1, which indicated low affinity of AA with BSA. For the BSA/AA films, it was also noted that the AA adsorption process and surface morphological structures depended on AA concentration. By changing the contact time between the AA and BSA, a hypochromism was revealed, which was associated to decrease of accessibility of solvent to tryptophan due to formation of aggregates. Furthermore, different morphological structures of aggregates were observed, which were attributed to the diffusion-limited aggregation. Since most of studies of interactions of drugs and proteins are performed in solution, the analysis of these processes by using films can be very valuable because this kind of system is able to employ several techniques of investigation in solid state.

  16. Engineering design solutions of flux swing with structural requirements for ohmic heating solenoids

    International Nuclear Information System (INIS)

    Smith, R.A.

    1977-01-01

    Here a more detailed publication is summarized which presents analytical methods with solutions that describe the structural behavior of ohmic heating solenoids to achieve a better understanding of the relationships between the functional variables that can provide the basis for recommended design improvements. The solutions relate the requirements imposed by structural integrity to the need for producing sufficient flux swing to initiate a plasma current in the tokamak fusion machine. A method is provided to perform a detailed structural analysis of every conducting turn in the radial build of the solenoid, and computer programmed listings for the closed form solutions are made available as part of the reference document. Distinction is made in deriving separate models for the regions of the solenoid where turn-to-turn radial contact is maintained with radial compression or with a bond in the presence of radial tension, and also where there is turn-to-turn radial separation due to the absence or the loss of bonding in the presence of would be radial tension. The derivations follow the theory of elasticity for a body possessing cylindrical anisotropy where the material properties are different in the radial and tangential directions. The formulations are made practical by presenting the methods for reducing stress and for relocating the relative position for potential turn-to-turn radial delamination by permitting an arbitrary traction at the outer radial surface of the solenoid in the form of pressure or displacement such as may be applied by a containment or a shrink fit structural cylinder

  17. Structural soil as one of the pro ecological solutions for cities

    Directory of Open Access Journals (Sweden)

    Henryk Kociel

    2018-04-01

    Full Text Available Residents of even small cities are struggling with air pollution. Municipalities and cities undertake various activities and allocate significant resources to counteract the problem related to air and soil pollution, which is growing continuously. The specialists in the field of ecology have stated that an ideal solution would be to increase the amount of plants in the neighbourhood of residents. Such actions have been undertaken for many years, but clear positive effects have not been observed yet. In these urban areas, the declining conditions of mature plants can be observed, and the longevity of newly planted trees is becoming shorter due to the poor growth conditions. In order to improve the current situation, it has become necessary to develop package/s of solutions allowing for new plantings in cities and rural areas, as well as supporting plants which already exist. The latest scientific trends have showed that one of the most important and promising elements of these solutions could be the use of a structural substrates (a rock and soil mixture prepared according to a special recipe that can be used as an alternative growth medium for trees instead of the standard up-to-date used soils. In our research, the experimental plot was designed using this type of substrate. The carried out capacity tests showed that the structural substrate has a definite advantage over the substrates presently used in urban areas. The use of structural substrates also enhanced the physiological conditions of the tested trees. Our results allowed us to confirm that structural substrates can be successfully used in the urban and rural areas, which would significantly improve the environmental conditions.

  18. Automating crystallographic structure solution and refinement of protein–ligand complexes

    International Nuclear Information System (INIS)

    Echols, Nathaniel; Moriarty, Nigel W.; Klei, Herbert E.; Afonine, Pavel V.; Bunkóczi, Gábor; Headd, Jeffrey J.; McCoy, Airlie J.; Oeffner, Robert D.; Read, Randy J.; Terwilliger, Thomas C.; Adams, Paul D.

    2013-01-01

    A software system for automated protein–ligand crystallography has been implemented in the Phenix suite. This significantly reduces the manual effort required in high-throughput crystallographic studies. High-throughput drug-discovery and mechanistic studies often require the determination of multiple related crystal structures that only differ in the bound ligands, point mutations in the protein sequence and minor conformational changes. If performed manually, solution and refinement requires extensive repetition of the same tasks for each structure. To accelerate this process and minimize manual effort, a pipeline encompassing all stages of ligand building and refinement, starting from integrated and scaled diffraction intensities, has been implemented in Phenix. The resulting system is able to successfully solve and refine large collections of structures in parallel without extensive user intervention prior to the final stages of model completion and validation

  19. Adaptive solution of some steady-state fluid-structure interaction problems

    International Nuclear Information System (INIS)

    Etienne, S.; Pelletier, D.

    2003-01-01

    This paper presents a general integrated and coupled formulation for modeling the steady-state interaction of a viscous incompressible flow with an elastic structure undergoing large displacements (geometric non-linearities). This constitutes an initial step towards developing a sensitivity analysis formulation for this class of problems. The formulation uses velocity and pressures as unknowns in a flow domain and displacements in the structural components. An interface formulation is presented that leads to clear and simple finite element implementation of the equilibrium conditions at the fluid-solid interface. Issues of error estimation and mesh adaptation are discussed. The adaptive formulation is verified on a problem with a closed form solution. It is then applied to a sample case for which the structure undergoes large displacements induced by the flow. (author)

  20. FEAST fundamental framework for electronic structure calculations: Reformulation and solution of the muffin-tin problem

    Science.gov (United States)

    Levin, Alan R.; Zhang, Deyin; Polizzi, Eric

    2012-11-01

    In a recent article Polizzi (2009) [15], the FEAST algorithm has been presented as a general purpose eigenvalue solver which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented beyond the “black-box” solver as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [3]. The non-linear eigenvalue problem arising from the muffin-tin decomposition of the real-space domain is first derived and then reformulated to be solved exactly within the FEAST framework. This new framework is presented as a fundamental and practical solution for performing both accurate and scalable electronic structure calculations, bypassing the various issues of using traditional approaches such as linearization and pseudopotential techniques. A finite element implementation of this FEAST framework along with simulation results for various molecular systems is also presented and discussed.

  1. Integration of structural health monitoring solutions onto commercial aircraft via the Federal Aviation Administration structural health monitoring research program

    Science.gov (United States)

    Swindell, Paul; Doyle, Jon; Roach, Dennis

    2017-02-01

    The Federal Aviation Administration (FAA) started a research program in structural health monitoring (SHM) in 2011. The program's goal was to understand the technical gaps of implementing SHM on commercial aircraft and the potential effects on FAA regulations and guidance. The program evolved into a demonstration program consisting of a team from Sandia National Labs Airworthiness Assurance NDI Center (AANC), the Boeing Corporation, Delta Air Lines, Structural Monitoring Systems (SMS), Anodyne Electronics Manufacturing Corp (AEM) and the FAA. This paper will discuss the program from the selection of the inspection problem, the SHM system (Comparative Vacuum Monitoring-CVM) that was selected as the inspection solution and the testing completed to provide sufficient data to gain the first approved use of an SHM system for routine maintenance on commercial US aircraft.

  2. RATIONAL STRUCTURES OF POLITICS IN MONTESQUIEU’S THE SPIRIT OF THE LAWS. PART I: THE KEY ELEMENTS LEGITIMATING THE POWER AND ITS SOURCES

    Directory of Open Access Journals (Sweden)

    MARIUS DUMITRESCU

    2013-05-01

    Full Text Available In The Spirit of the Laws, Montesquieu tried not to discuss about laws, but in fact, about the type of power hiding behind them. Inspired by Plato and Aristotle, he built his own vision on the palingenesis of the political forms and of the principles governing them. Baron de La Brède started from ideas, from spiritual structures, that have the role to create certain social behaviors, and identified three types of government forms, each characterized by its own nature and principle: monarchy, democracy, and despotism. The French philosopher tried to understand, besides the principles ensuring the nature of each government, the key elements legitimating the power and also its sources. The monarchy is seen by Montesquieu as the most suitable regime, for his time, to rule free societies. The aristocracy helps to the maintenance of freedom in royalty by resisting to any attempt of the crown to exceed its constitutional prerogatives. The transition from one form of government to another is done because of the alteration of principles. Democracy is maybe the most exposed to alteration as its excess of freedom leads to the affirmation of the spirit of endless equality that makes everybody wanting to be the equals to the rulers. Montesquieu sees no other solution to replace the degraded forms of political organization than the confederative republic. Such a political organization would answer the need for permanent political flexibility.

  3. Structural stability and chaotic solutions of perturbed Benjamin-Ono equations

    International Nuclear Information System (INIS)

    Birnir, B.; Morrison, P.J.

    1986-11-01

    A method for proving chaos in partial differential equations is discussed and applied to the Benjamin-Ono equation subject to perturbations. The perturbations are of two types: one that corresponds to viscous dissipation, the so-called Burger's term, and one that involves the Hilbert transform and has been used to model Landau damping. The method proves chaos in the PDE by proving temporal chaos in its pole solutions. The spatial structure of the pole solutions remains intact, but their positions are chaotic in time. Melnikov's method is invoked to show this temporal chaos. It is discovered that the pole behavior is very sensitive to the Burger's perturbation, but is quite insensitive to the perturbation involving the Hilbert transform

  4. Small molecule solution-processed bulk heterojunction solar cells with inverted structure using porphyrin donor

    Science.gov (United States)

    Yamamoto, Takaki; Hatano, Junichi; Nakagawa, Takafumi; Yamaguchi, Shigeru; Matsuo, Yutaka

    2013-01-01

    Utilizing tetraethynyl porphyrin derivative (TE-Por) as a small molecule donor material, we fabricated a small molecule solution-processed bulk heterojunction (BHJ) solar cell with inverted structure, which exhibited 1.6% power conversion efficiency (JSC (short-circuit current) = 4.6 mA/cm2, VOC (open-circuit voltage) = 0.90 V, and FF (fill factor) = 0.39) in the device configuration indium tin oxide/TiOx (titanium sub-oxide)/[6,6]-phenyl-C61-butyric acid methyl ester:TE-Por (5:1)/MoOx (molybdenum sub-oxide)/Au under AM1.5 G illumination at 100 mW/cm2. Without encapsulation, the small molecule solution-processed inverted BHJ solar cell also showed remarkable durability to air, where it kept over 73% of its initial power conversion efficiency after storage for 28 days under ambient atmosphere in the dark.

  5. Rational orderliness of study course modules

    Directory of Open Access Journals (Sweden)

    A. S. Domnikov

    2014-01-01

    Full Text Available Modern electronic courses and textbooks are based, as a rule, on the separate educational modules, which are developed and tested in advance and intended for use in various educational situations. Numerous publications of domestic and foreign authors have discussed a task to form a module-based structure of study course. For its solution have been offered various methods of discrete mathematics, the theory of graphs, and artificial intelligence: semantic networks, ontologies, etc. The important problem that has been much less deeply studied is a rational orderliness of the study course modules.In the work this task is set as a problem to search the best linear approximation of the directed graph the tops of which are modules, while the arches are precedence relations between them. The directed graph is considered as a graphical representation of a binary precedence relation, which has been specified using a set of pairs of educational modules. This relation can be presented as a sum of two components of the symmetric and asymmetric sub-relations. The first sub-relation represents the tolerance relation, and the second one is preorder.To solve the task essentially various ways for processing these components must be used. If a sub-relation of the preorder can be transformed into serial structure, for tolerance any attempts of this kind are doomed to failure. Modules belonging to the relation of tolerance are expedient to merge in a separate educational component. The paper offers a mathematical model in which the problem of merging modules is formulated as a problem of discrete mathematical programming.The paper considers the structure of educational modules formed by hypertext references. It is shown that search of the best linear approximation of such structure is reduced to a classical task about the smallest covering in matrix statement.

  6. Effets néfastes sur la stabilité des solutions polyacrylamides utilisées dans la récupération assistée du pétrole Harmful Effects of Formaldehyde on the Stability of Polyacrylamide Solutions Used in Enhanced Oil Recovery

    Directory of Open Access Journals (Sweden)

    Catherin G.

    2006-11-01

    Full Text Available L'étude de la dégradation oxydante des polyacrylamides (PAA et HPAA en solution aqueuse nous a permis de trouver que du formaldéhyde est produit par l'oxydation de l'acrylamide résiduel. Du formaldéhyde est aussi produit par l'oxydation du méthanol résiduel quand ce non-solvant a été utilisé pour purifier les PAA et HPAA par précipitation de leurs solutions aqueuses. Ce formaldéhyde est responsable de la formation de dérivés insolubles nuisibles pour les propriétés rhéologiques utiles des solutions. Ce résultat rejoint ceux d'études antérieures où un effet comparable a été observé après addition de formaldéhyde aux solutions de PAA et HPAA. Mais l'examen de la littérature relative à la chimie du formaldéhyde montre que les réactions d'oxydation et d'addition qui ont été suggérées pour rendre compte de cet effet sont inadéquates dans le milieu considéré. Le schéma que nous proposons explique mieux les phénomènes observés. Nous avons aussi montré que l'oxydo-réduction du formaldéhyde est responsable de la formation de radicaux libres sur les polyacrylamides. II était alors possible de conclure, sans avoir recours à d'autres expériences, que le formaldéhyde ne doit pas être utilisé dans la récupération assistée du pétrole pour protéger les solutions des polyacrylamides contre la biodégradation. In a study of the oxidation of aqueous solutions of the polyacrylamides PAA and HPAA, we have found that formaldehyde is an oxidation product both of acrylamide residual in the commercial polymers and of the methanol residual in polymers purified by methanol precipitation from aqueous solutions. The presence of formaldehyde in turn causes the production of insoluble derivatives which spoil the rheological properties of polymer solutions. This result reinforces those of previous studies where a similar effect was observed after formaldehyde was added to solutions of PAA and HPAA. Examination of the

  7. Controlled Bulk Properties of Composite Polymeric Solutions for Extensive Structural Order of Honeycomb Polysulfone Membranes.

    Science.gov (United States)

    Gugliuzza, Annarosa; Perrotta, Maria Luisa; Drioli, Enrico

    2016-05-16

    This work provides additional insights into the identification of operating conditions necessary to overcome a current limitation to the scale-up of the breath figure method, which is regarded as an outstanding manufacturing approach for structurally ordered porous films. The major restriction concerns, indeed, uncontrolled touching droplets at the boundary. Herein, the bulk of polymeric solutions are properly managed to generate honeycomb membranes with a long-range structurally ordered texture. Water uptake and dynamics are explored as chemical environments are changed with the intent to modify the hydrophilic/hydrophobic balance and local water floatation. In this context, a model surfactant such as the polyoxyethylene sorbitan monolaurate is used in combination with alcohols at different chain length extents and a traditional polymer such as the polyethersufone. Changes in the interfacial tension and kinematic viscosity taking place in the bulk of composite solutions are explored and examined in relation to competitive droplet nucleation and growth rate. As a result, extensive structurally ordered honeycomb textures are obtained with the rising content of the surfactant while a broad range of well-sized pores is targeted as a function of the hydrophilic-hydrophobic balance and viscosity of the composite polymeric mixture. The experimental findings confirm the consistency of the approach and are expected to give propulsion to the commercially production of breath figures films shortly.

  8. Controlled Bulk Properties of Composite Polymeric Solutions for Extensive Structural Order of Honeycomb Polysulfone Membranes

    Directory of Open Access Journals (Sweden)

    Annarosa Gugliuzza

    2016-05-01

    Full Text Available This work provides additional insights into the identification of operating conditions necessary to overcome a current limitation to the scale-up of the breath figure method, which is regarded as an outstanding manufacturing approach for structurally ordered porous films. The major restriction concerns, indeed, uncontrolled touching droplets at the boundary. Herein, the bulk of polymeric solutions are properly managed to generate honeycomb membranes with a long-range structurally ordered texture. Water uptake and dynamics are explored as chemical environments are changed with the intent to modify the hydrophilic/hydrophobic balance and local water floatation. In this context, a model surfactant such as the polyoxyethylene sorbitan monolaurate is used in combination with alcohols at different chain length extents and a traditional polymer such as the polyethersufone. Changes in the interfacial tension and kinematic viscosity taking place in the bulk of composite solutions are explored and examined in relation to competitive droplet nucleation and growth rate. As a result, extensive structurally ordered honeycomb textures are obtained with the rising content of the surfactant while a broad range of well-sized pores is targeted as a function of the hydrophilic-hydrophobic balance and viscosity of the composite polymeric mixture. The experimental findings confirm the consistency of the approach and are expected to give propulsion to the commercially production of breath figures films shortly.

  9. Solution Structural Studies of GTP:Adenosylcobinamide-Phosphateguanylyl Transferase (CobY from Methanocaldococcus jannaschii.

    Directory of Open Access Journals (Sweden)

    Kiran K Singarapu

    Full Text Available GTP:adenosylcobinamide-phosphate (AdoCbi-P guanylyl transferase (CobY is an enzyme that transfers the GMP moiety of GTP to AdoCbi yielding AdoCbi-GDP in the late steps of the assembly of Ado-cobamides in archaea. The failure of repeated attempts to crystallize ligand-free (apo CobY prompted us to explore its 3D structure by solution NMR spectroscopy. As reported here, the solution structure has a mixed α/β fold consisting of seven β-strands and five α-helices, which is very similar to a Rossmann fold. Titration of apo-CobY with GTP resulted in large changes in amide proton chemical shifts that indicated major structural perturbations upon complex formation. However, the CobY:GTP complex as followed by 1H-15N HSQC spectra was found to be unstable over time: GTP hydrolyzed and the protein converted slowly to a species with an NMR spectrum similar to that of apo-CobY. The variant CobYG153D, whose GTP complex was studied by X-ray crystallography, yielded NMR spectra similar to those of wild-type CobY in both its apo- state and in complex with GTP. The CobYG153D:GTP complex was also found to be unstable over time.

  10. The Investigation of Solutions to the Coupled Schrödinger-Boussinesq Equations

    Directory of Open Access Journals (Sweden)

    Xin Huang

    2013-01-01

    equations. The hyperbolic function solutions, trigonometric function solutions, and rational function solutions to the equations are obtained. The decaying properties of several solutions are analyzed.

  11. Solution NMR Structures of Oxidized and Reduced Ehrlichia chaffeensis thioredoxin: NMR-Invisible Structure Owing to Backbone Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Buchko, Garry W.; Hewitt, Stephen N.; Van Voorhis, Wesley C.; Myler, Peter J.

    2018-01-02

    Thioredoxins (Trxs) are small ubiquitous proteins that participate in a diverse variety of redox reactions via the reversible oxidation of two cysteine thiol groups in a structurally conserved active site, CGPC. Here, we describe the NMR solution structures of a Trx from Ehrlichia chaffeensis (Ec-Trx, ECH_0218), the etiological agent responsible for human monocytic ehrlichiosis, in both the oxidized and reduced states. The overall topology of the calculated structures is similar in both redox states and similar to other Trx structures, a five-strand, mixed -sheet (1:3:2:4:5) surrounded by four -helices. Unlike other Trxs studied by NMR in both redox states, the 1H-15N HSQC spectra of reduced Ec-Trx was missing eight amide cross peaks relative to the spectra of oxidized Ec-Trx. These missing amides correspond to residues C32-E39 in the active site containing helix (2) and S72-I75 in a loop near the active site and suggest a substantial change in the backbone dynamics associated with the formation of an intramolecular C32-C35 disulfide bond.

  12. Structure solution from powder neutron and x-ray diffraction data: getting the best of both worlds

    International Nuclear Information System (INIS)

    Hunter, B.A.

    2000-01-01

    Full text: Powder diffraction methods have traditionally been used in three main areas: phase identification and quantification, lattice parameter determination and structure refinement. Until recently structure solution has been the almost exclusive domain of single crystal diffraction methods, predominantly using x-rays. The increasing use of synchrotron and neutron sources, and the unrelenting advances in computing hardware and software means that powder methods are challenging single crystal methods as a practical method for structure solution, especially when single crystal method can not be applied. It is known that structural refinements from a known starting structure using combined X-ray and neutron data sets are capable of providing highly accurate structures. Likewise, using combined x-ray and neutron powder diffraction data in the structure solution process should also be a powerful technique, although to date no one is pursuing this methodology. This paper present examples of solutions to the problem. Namely we are using high resolution powder X-ray and neutron methods to solve the structures of molecular materials and minerals, then refining the structures using both sets of data. In this way we exploit the advantages of both methods while minimising the disadvantages. We present our solution for a small amino acid structure, a metalorganic and a mineral structure

  13. Solution structure of detergent micelles at conditions relevant to membrane protein crystallization.

    Energy Technology Data Exchange (ETDEWEB)

    Littrell, K.; Thiyagarajan, P.; Tiede, D.; Urban, V.

    1999-07-02

    In this study small angle neutron scattering was used to characterize the formation of micelles in aqueous solutions of the detergents DMG and SPC as a function of detergent concentration and ionic strength of the solvent. The effects on the micelle structure of the additives glycerol and PEG, alone as well as in combination typical for actual membrane protein crystallization, were also explored. This research suggests that the micelles are cigar-like in form at the concentrations studied. The size of the micelles was observed to increase with increasing ionic strength but decrease with the addition of glycerol or PEG.

  14. Electronic structure of trypsin inhibitor from squash seeds in aqueous solution

    Science.gov (United States)

    Zheng, Haoping

    2000-10-01

    The electronic structure of the trypsin inhibitor from seeds of the squash Cucurbita maxima (CMTI-I) in aqueous solution is obtained by ab initio, all-electron, full-potential calculations using the self-consistent cluster-embedding (SCCE) method. The reactive site of the inhibitor is explained theoretically, which is in agreement with the experimental results. It is shown that the coordinates of oxygen atoms in the inhibitor, determined by nuclear magnetic resonance and combination of distance geometry and dynamical simulated annealing, are systematically less accurate than that of other kinds of heavy atoms.

  15. Probing ion-specific effects on aqueous acetate solutions: Ion pairing versus water structure modifications.

    Science.gov (United States)

    Petit, Tristan; Lange, Kathrin M; Conrad, Gerrit; Yamamoto, Kenji; Schwanke, Christoph; Hodeck, Kai F; Dantz, Marcus; Brandenburg, Tim; Suljoti, Edlira; Aziz, Emad F

    2014-05-01

    The effect of monovalent cations (Li(+), K(+), NH4 (+), Na(+)) on the water structure in aqueous chloride and acetate solutions was characterized by oxygen K-edge X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy, and resonant inelastic X-ray scattering (RIXS) of a liquid microjet. We show ion- and counterion dependent effects on the emission spectra of the oxygen K-edge, which we attribute to modifications of the hydrogen bond network of water. For acetates, ion pairing with carboxylates was also probed selectively by XAS and RIXS. We correlate our experimental results to speciation data and to the salting-out properties of the cations.

  16. Structure of polyacrylic acid and polymethacrylic acid solutions: a small angle neutron scattering study

    Energy Technology Data Exchange (ETDEWEB)

    Moussaid, A. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Schosseler, F. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Munch, J.P. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Candau, S.J. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France))

    1993-04-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiments. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to the experimental data. For a narrow range of ionization degrees nearly quantitative agreement with the theory is found for the polyacrylic acid system. (orig.).

  17. Structure of polyacrylic acid and polymethacrylic acid solutions : a small angle neutron scattering study

    Science.gov (United States)

    Moussaid, A.; Schosseler, F.; Munch, J. P.; Candau, S. J.

    1993-04-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiemnts. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to the experimental data. For a narrow range of ionizaiton degrees nearly quantitative agreement with the theory is found for the polyacrylic acide system.

  18. Rationality and ritual

    International Nuclear Information System (INIS)

    Wynne, B.

    1982-01-01

    The book concerns the Windscale Public Inquiry, held to investigate the application by British Nuclear Fuels to build a 1200 tonne per year thermal oxide reprocessing plant (THORP) for spent nuclear fuels from Britain and overseas. The subject is discussed under the headings: introduction (international dimensions; the Windscale Inquiry; conflict resolution and social drama; public debate and the sociology of knowledge); the decision-making legacy; oxide reprocessing - the background; the public inquiry tradition - a comparative perspective; the emergence of THORP from a private to a public issue (local and national planning politics); the process and impact of the Inquiry (opposition groups); judicial rationality, expert conflict, and political authority); the rationality and politics of analysis (proliferation; radiation risks; relative risks; the Ravenglass issue; discharge targets; general radiation protection arrangements); conclusion. (U.K.)

  19. Solution structure of CXCL5--a novel chemokine and adipokine implicated in inflammation and obesity.

    Directory of Open Access Journals (Sweden)

    Krishna Mohan Sepuru

    Full Text Available The chemokine CXCL5 is selectively expressed in highly specialized cells such as epithelial type II cells in the lung and white adipose tissue macrophages in muscle, where it mediates diverse functions from combating microbial infections by regulating neutrophil trafficking to promoting obesity by inhibiting insulin signaling. Currently very little is known regarding the structural basis of how CXCL5 mediates its novel functions. Towards this missing knowledge, we have solved the solution structure of the CXCL5 dimer by NMR spectroscopy. CXCL5 is a member of a subset of seven CXCR2-activating chemokines (CAC that are characterized by the highly conserved ELR motif in the N-terminal tail. The structure shows that CXCL5 adopts the typical chemokine fold, but also reveals several distinct differences in the 30 s loop and N-terminal residues; not surprisingly, crosstalk between N-terminal and 30 s loop residues have been implicated as a major determinant of receptor activity. CAC function also involves binding to highly sulfated glycosaminoglycans (GAG, and the CXCL5 structure reveals a distinct distribution of positively charged residues, suggesting that differences in GAG interactions also influence function. The availability of the structure should now facilitate the design of experiments to better understand the molecular basis of various CXCL5 functions, and also serve as a template for the design of inhibitors for use in a clinical setting.

  20. Viscoelastic fluid-structure interactions between a flexible cylinder and wormlike micelle solution

    Science.gov (United States)

    Dey, Anita A.; Modarres-Sadeghi, Yahya; Rothstein, Jonathan P.

    2018-06-01

    It is well known that when a flexible or flexibly mounted structure is placed perpendicular to the flow of a Newtonian fluid, it can oscillate due to the shedding of separated vortices at high Reynolds numbers. Unlike Newtonian fluids, the flow of viscoelastic fluids can become unstable even at infinitesimal Reynolds numbers due to a purely elastic flow instability that can occur at large Weissenberg numbers. Recent work has shown that these elastic flow instabilities can drive the motion of flexible sheets. The fluctuating fluid forces exerted on the structure from the elastic flow instabilities can lead to a coupling between an oscillatory structural motion and the state of stress in the fluid flow. In this paper, we present the results of an investigation into the flow of a viscoelastic wormlike micelle solution past a flexible circular cylinder. The time variation of the flow field and the state of stress in the fluid are shown using a combination of particle image tracking and flow-induced birefringence images. The static and dynamic responses of the flexible cylinder are presented for a range of flow velocities. The nonlinear dynamics of the structural motion is studied to better understand an observed transition from a symmetric to an asymmetric structural deformation and oscillation behavior.

  1. Controlling microstructure of pentacene derivatives by solution processing: impact of structural anisotropy on optoelectronic properties.

    Science.gov (United States)

    James, David T; Frost, Jarvist M; Wade, Jessica; Nelson, Jenny; Kim, Ji-Seon

    2013-09-24

    The consideration of anisotropic structural properties and their impact on optoelectronic properties in small-molecule thin films is vital to understand the performance of devices incorporating crystalline organic semiconductors. Here we report on the important relationship between structural and optoelectronic anisotropy in aligned, functionalized-pentacene thin films fabricated using the solution-based zone-casting technique. The microstructure of thin films composed of 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-pentacene) and 6,13-bis(triethylsilylethynyl)pentacene (TES-pentacene) is systematically controlled by varying the casting speed. By controlling the structural alignment, we were able to experimentally decouple, for the first time in these films, an intramolecular absorption transition dipole (at ∼440 nm) oriented close to the pentacene short axis and an intermolecular absorption transition dipole (at ∼695 nm) oriented predominantly along the conjugated pentacene-pentacene core stacking axis (crystallographic a-axis) in both films. Using the intermolecular absorption as a signature for intermolecular delocalization, much higher optical dichroism was obtained in TES-pentacene (16 ± 6) than TIPS-pentacene (3.2 ± 0.1), which was attributed to the 1D packing structure of TES-pentacene compared to the 2D packing structure of TIPS-pentacene. This result was also supported by field-effect mobility anisotropy measurements of the films, with TES-pentacene exhibiting a higher anisotropy (∼21-47, depending on the casting speed) than TIPS-pentacene (∼3-10).

  2. High-resolution AFM structure of DNA G-wires in aqueous solution.

    Science.gov (United States)

    Bose, Krishnashish; Lech, Christopher J; Heddi, Brahim; Phan, Anh Tuân

    2018-05-17

    We investigate the self-assembly of short pieces of the Tetrahymena telomeric DNA sequence d[G 4 T 2 G 4 ] in physiologically relevant aqueous solution using atomic force microscopy (AFM). Wire-like structures (G-wires) of 3.0 nm height with well-defined surface periodic features were observed. Analysis of high-resolution AFM images allowed their classification based on the periodicity of these features. A major species is identified with periodic features of 4.3 nm displaying left-handed ridges or zigzag features on the molecular surface. A minor species shows primarily left-handed periodic features of 2.2 nm. In addition to 4.3 and 2.2 nm ridges, background features with periodicity of 0.9 nm are also observed. Using molecular modeling and simulation, we identify a molecular structure that can explain both the periodicity and handedness of the major G-wire species. Our results demonstrate the potential structural diversity of G-wire formation and provide valuable insight into the structure of higher-order intermolecular G-quadruplexes. Our results also demonstrate how AFM can be combined with simulation to gain insight into biomolecular structure.

  3. SAXS-WAXS studies of the low-resolution structure in solution of xylose/glucose isomerase from Streptomyces rubiginosus

    Science.gov (United States)

    Kozak, Maciej; Taube, Michał

    2009-10-01

    The structure and conformation of molecule of xylose/glucose isomerase from Streptomyces rubiginosus in solution (at pH 6 and 7.6; with and without the substrate) has been studied by small- and wide-angle scattering of synchrotron radiation (SAXS-WAXS). On the basis of the SAXS-WAXS data, the low-resolution structure in solution has been reconstructed using ab inito methods. A comparison of the models of glucose isomerase shows only small differences between the model in solution and the crystal structure.

  4. Models for Rational Number Bases

    Science.gov (United States)

    Pedersen, Jean J.; Armbruster, Frank O.

    1975-01-01

    This article extends number bases to negative integers, then to positive rationals and finally to negative rationals. Methods and rules for operations in positive and negative rational bases greater than one or less than negative one are summarized in tables. Sample problems are explained and illustrated. (KM)

  5. Maps of Bounded Rationality

    OpenAIRE

    Kahneman, Daniel

    2002-01-01

    The work cited by the Nobel committee was done jointly with the late Amos Tversky (1937-1996) during a long and unusually close collaboration. Together, we explored the psychology of intuitive beliefs and choices and examined their bounded rationality. This essay presents a current perspective on the three major topics of our joint work: heuristics of judgment, risky choice, and framing effects. In all three domains we studied intuitions - thoughts and preferences that come to mind quickly an...

  6. Emotional Theory of Rationality

    OpenAIRE

    Garcés, Mario; Finkel, Lucila

    2011-01-01

    In recent decades, it has been definitely established the existence of a close relationship between the emotional phenomena and rational processes, but we still do not have a unified definition, or effective models to describe any of them well. To advance our understanding of the mechanisms governing the behavior of living beings we must integrate multiple theories, experiments and models from both fields. In this paper we propose a new theoretical framework that allows integrating and unders...

  7. On hereditarily rational functions

    OpenAIRE

    Nowak, Krzysztof Jan

    2012-01-01

    In this paper, we give a short proof of a theorem by Koll\\'{a}r on hereditarily rational functions. This is an answer to his appeal to find an elementary proof which does not rely so much on resolution of singularities. Our approach does not make use of desingularization techniques. Instead, we apply a stronger version of the \\L{}ojasiewicz inequality. Moreover, this allows us to sharpen Koll\\'{a}r's theorem.

  8. CSBB-ConeExclusion, adapting structure based solution virtual screening to libraries on solid support.

    Science.gov (United States)

    Shave, Steven; Auer, Manfred

    2013-12-23

    Combinatorial chemical libraries produced on solid support offer fast and cost-effective access to a large number of unique compounds. If such libraries are screened directly on-bead, the speed at which chemical space can be explored by chemists is much greater than that addressable using solution based synthesis and screening methods. Solution based screening has a large supporting body of software such as structure-based virtual screening tools which enable the prediction of protein-ligand complexes. Use of these techniques to predict the protein bound complexes of compounds synthesized on solid support neglects to take into account the conjugation site on the small molecule ligand. This may invalidate predicted binding modes, the linker may be clashing with protein atoms. We present CSBB-ConeExclusion, a methodology and computer program which provides a measure of the applicability of solution dockings to solid support. Output is given in the form of statistics for each docking pose, a unique 2D visualization method which can be used to determine applicability at a glance, and automatically generated PyMol scripts allowing visualization of protein atom incursion into a defined exclusion volume. CSBB-ConeExclusion is then exemplarically used to determine the optimum attachment point for a purine library targeting cyclin-dependent kinase 2 CDK2.

  9. A model based bayesian solution for characterization of complex damage scenarios in aerospace composite structures.

    Science.gov (United States)

    Reed, H; Leckey, Cara A C; Dick, A; Harvey, G; Dobson, J

    2018-01-01

    Ultrasonic damage detection and characterization is commonly used in nondestructive evaluation (NDE) of aerospace composite components. In recent years there has been an increased development of guided wave based methods. In real materials and structures, these dispersive waves result in complicated behavior in the presence of complex damage scenarios. Model-based characterization methods utilize accurate three dimensional finite element models (FEMs) of guided wave interaction with realistic damage scenarios to aid in defect identification and classification. This work describes an inverse solution for realistic composite damage characterization by comparing the wavenumber-frequency spectra of experimental and simulated ultrasonic inspections. The composite laminate material properties are first verified through a Bayesian solution (Markov chain Monte Carlo), enabling uncertainty quantification surrounding the characterization. A study is undertaken to assess the efficacy of the proposed damage model and comparative metrics between the experimental and simulated output. The FEM is then parameterized with a damage model capable of describing the typical complex damage created by impact events in composites. The damage is characterized through a transdimensional Markov chain Monte Carlo solution, enabling a flexible damage model capable of adapting to the complex damage geometry investigated here. The posterior probability distributions of the individual delamination petals as well as the overall envelope of the damage site are determined. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Probability and rational choice

    Directory of Open Access Journals (Sweden)

    David Botting

    2014-05-01

    Full Text Available http://dx.doi.org/10.5007/1808-1711.2014v18n1p1 In this paper I will discuss the rationality of reasoning about the future. There are two things that we might like to know about the future: which hypotheses are true and what will happen next. To put it in philosophical language, I aim to show that there are methods by which inferring to a generalization (selecting a hypothesis and inferring to the next instance (singular predictive inference can be shown to be normative and the method itself shown to be rational, where this is due in part to being based on evidence (although not in the same way and in part on a prior rational choice. I will also argue that these two inferences have been confused, being distinct not only conceptually (as nobody disputes but also in their results (the value given to the probability of the hypothesis being not in general that given to the next instance and that methods that are adequate for one are not by themselves adequate for the other. A number of debates over method founder on this confusion and do not show what the debaters think they show.

  11. Structural study of concentrated micelle-solutions of sodium octanoate by light scattering

    International Nuclear Information System (INIS)

    Hayoun, Marc

    1982-05-01

    Structural investigation of sodium octanoate (CH 3 -(CH 2 ) 6 -COONa) by light scattering has been made to study properties of concentrated aqueous micelle-solutions. From static light scattering data, the micellar weight and shape have been determined. The monomer aggregation number and the apparent micellar charge have been confirmed. Quasi-elastic light scattering, has been used to measure the effective diffusion coefficient as a function of the volume fraction. Extrapolation to the c.m.c. give the hydrodynamic radius of the micelles. At low micelle-concentration, strong exchange reaction between monomers and micelles affects the Brownian motion and resulting is an increase in the diffusion coefficient. The experimental data show a strong hydrodynamic contribution to S(q) (factor structure) and D(q) (effective diffusion coefficient) arising from hard spheres interactions with a large repulsive potential. (author) [fr

  12. Molecular Complex of Lumiflavin and 2-Aminobenzoic Acid : Crystal Structure, Crystal Spectra, and Solution Properties

    OpenAIRE

    Shieh, Huey-Sheng; Ghisla, Sandro; Hanson, Louise Karle; Ludwig, Martha L.; Nordman, Christer E.

    1981-01-01

    The molecular complex lumiflavin-2-aminobenzoic acid monohydrate (C13H12N402●C7H7N02●H2O)crystallizes from aqueous solution as red triclinic prisms. The space group is P1 with cell dimensions a = 9.660 A, b = 14.866 Å, c = 7.045 Å, α = 95.44°, β = 95.86°, and γ = 105.66°. The crystal structure was solved by direct methods and refined by block-diagonal least-squares procedures to an R value of 0.050 on the basis of 1338 observed reflections. The structure is composed of stacks of alternating l...

  13. Agarose gel shift assay reveals that calreticulin favors substrates with a quaternary structure in solution

    DEFF Research Database (Denmark)

    Boelt, Sanne Grundvad; Houen, Gunnar; Højrup, Peter

    2015-01-01

    Here we present an agarose gel shift assay that, in contrast to other electrophoresis approaches, is loaded in the center of the gel. This allows proteins to migrate in either direction according to their isoelectric points. Therefore, the presented assay enables a direct visualization, separation...... structure. It is also demonstrated that the agarose gel shift assay is useful in the study of other protein interactions and can be used as an alternative method to native polyacrylamide gel electrophoresis....... measure of interactions. Therefore, no interaction studies between calreticulin and substrates in solution have been investigated previously. The results presented here indicate that calreticulin has a preference for substrates with a quaternary structure and primarily β-sheets in their secondary...

  14. New morphing blade section designs and structural solutions for smart blades

    DEFF Research Database (Denmark)

    Karakalas, Anargyros A.; Machairas, Theodore; Solomou, Alexandros

    2015-01-01

    Within INNWIND.EU new concepts are investigated having the ultimate goal to reduce the cost per kilowatt-hour of the produced energy. With increasing size of wind turbines, new approaches to load control are required to reduce the stresses in blades. Experimental and numerical studies in the fields...... of helicopter and wind turbine blade research have shown the potential of shape morphing in reducing blade loads. Morphing technologies, along with other control concepts, are investigated under Task 2.3 of WP “Lightweight Rotor”, against aerodynamic compliance and requirements of the complete wind turbine...... the efforts performed within Task 2.2 “Lightweight structural design” of INNWIND.Eu work-package WP2 “Lightweight Rotor” regarding the structural solutions necessary to accommodate the requirements of smart blades developed within work-package WP2 Task 2.3 “Active and passive loads control and alleviation...

  15. Solution structure of human intestinal fatty acid binding protein: Implications for ligand entry and exit

    International Nuclear Information System (INIS)

    Zhang Fengli; Luecke, Christian; Baier, Leslie J.; Sacchettini, James C.; Hamilton, James A.

    1997-01-01

    The human intestinal fatty acid binding protein (I-FABP) is a small (131 amino acids) protein which binds dietary long-chain fatty acids in the cytosol of enterocytes. Recently, an alanine to threonine substitution at position 54 in I-FABP has been identified which affects fatty acid binding and transport, and is associated with the development of insulin resistance in several populations including Mexican-Americans and Pima Indians. To investigate the molecular basis of the binding properties of I-FABP, the 3D solution structure of the more common form of human I-FABP (Ala54) was studied by multidimensional NMR spectroscopy.Recombinant I-FABP was expressed from E. coli in the presence and absence of 15N-enriched media. The sequential assignments for non-delipidated I-FABP were completed by using 2D homonuclear spectra (COSY, TOCSY and NOESY) and 3D heteronuclear spectra(NOESY-HMQC and TOCSY-HMQC). The tertiary structure of human I-FABP was calculated by using the distance geometry program DIANA based on 2519 distance constraints obtained from the NMR data. Subsequent energy minimization was carried out by using the program SYBYL in the presence of distance constraints. The conformation of human I-FABP consists of 10 antiparallel β-strands which form two nearly orthogonal β-sheets of five strands each, and two short α-helices that connect the β-strands A and B. The interior of the protein consists of a water-filled cavity between the two β-sheets. The NMR solution structure of human I-FABP is similar to the crystal structure of rat I-FABP.The NMR results show significant conformational variability of certain backbone segments around the postulated portal region for the entry and exit of fatty acid ligand

  16. Solution structure of human intestinal fatty acid binding protein: Implications for ligand entry and exit

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Fengli [Boston University School of Medicine, Department of Biophysics (United States); Luecke, Christian [Johann Wolfgang Goethe-Universitaet (Germany); Baier, Leslie J. [NIDDK, NIH, Phoenix Epidemiology and Clinical Research Branch (United States); Sacchettini, James C. [Texas A and M University, Department of Biochemistry and Biophysics (United States); Hamilton, James A. [Boston University School of Medicine, Department of Biophysics (United States)

    1997-04-15

    The human intestinal fatty acid binding protein (I-FABP) is a small (131 amino acids) protein which binds dietary long-chain fatty acids in the cytosol of enterocytes. Recently, an alanine to threonine substitution at position 54 in I-FABP has been identified which affects fatty acid binding and transport, and is associated with the development of insulin resistance in several populations including Mexican-Americans and Pima Indians. To investigate the molecular basis of the binding properties of I-FABP, the 3D solution structure of the more common form of human I-FABP (Ala54) was studied by multidimensional NMR spectroscopy.Recombinant I-FABP was expressed from E. coli in the presence and absence of 15N-enriched media. The sequential assignments for non-delipidated I-FABP were completed by using 2D homonuclear spectra (COSY, TOCSY and NOESY) and 3D heteronuclear spectra(NOESY-HMQC and TOCSY-HMQC). The tertiary structure of human I-FABP was calculated by using the distance geometry program DIANA based on 2519 distance constraints obtained from the NMR data. Subsequent energy minimization was carried out by using the program SYBYL in the presence of distance constraints. The conformation of human I-FABP consists of 10 antiparallel {beta}-strands which form two nearly orthogonal {beta}-sheets of five strands each, and two short {alpha}-helices that connect the {beta}-strands A and B. The interior of the protein consists of a water-filled cavity between the two {beta}-sheets. The NMR solution structure of human I-FABP is similar to the crystal structure of rat I-FABP.The NMR results show significant conformational variability of certain backbone segments around the postulated portal region for the entry and exit of fatty acid ligand.

  17. Rationalizing Cooperation: Moroccan Craft, Politics, and Education

    Science.gov (United States)

    Nicholas, Claire

    2018-01-01

    State attempts to rationalize Moroccan craft education reflect the ambivalent status of traditional knowledge in a modern economy. Female artisans, recently organized as a cooperative, navigate this ambivalence in a weaving "theory" class and in their "occupation" of the cooperative structure itself. During performances of…

  18. The quantum symmetry of rational field theories

    International Nuclear Information System (INIS)

    Fuchs, J.

    1993-12-01

    The quantum symmetry of a rational quantum field theory is a finite-dimensional multi-matrix algebra. Its representation category, which determines the fusion rules and braid group representations of superselection sectors, is a braided monoidal C*-category. Various properties of such algebraic structures are described, and some ideas concerning the classification programme are outlined. (orig.)

  19. Bounded Rationality of Generalized Abstract Fuzzy Economies

    Directory of Open Access Journals (Sweden)

    Lei Wang

    2014-01-01

    Full Text Available By using a nonlinear scalarization technique, the bounded rationality model M for generalized abstract fuzzy economies in finite continuous spaces is established. Furthermore, by using the model M, some new theorems for structural stability and robustness to (λ,ϵ-equilibria of generalized abstract fuzzy economies are proved.

  20. Structural studies of aqueous solutions at high temperatures. Critical opalescence and hydration

    International Nuclear Information System (INIS)

    Sullivan, D.M.

    2000-09-01

    Neutron scattering techniques were used to study aspects of the static, or equilibrium, structure at microscopic scales in a number of aqueous solutions at non ambient conditions (Temperature, T > 300 K, and pressure, P > 1 bar). Critical opalescence was observed in both pure D 2 O and a NaCI-D 2 O mixture by means of small-angle neutron scattering (SANS), as described in Part I. The dependence of the correlation length, ξ, and the long wavelength limit, S(0), was measured at a number of state points on the critical isochore. The results are interpreted in terms of theories of critical phenomena; in particular the expected power law behaviour of ξ and S(0) with respect to reduced temperature, t, on the critical isochore. In the case of D 2 O, we observe the expected 3d-Ising behaviour with exponents (ν = 0.623 ± 0.030, γ = 1.14 ± 0.05) and amplitudes in agreement with theoretical and semi-empirical predictions. We performed measurements on aqueous sodium chloride, equivalent to those on pure 020, with the intention of classifying the critical behaviour. Although strong power-law divergence of the quantities ξ and S(0) was not observed, we find that the value of S(0) for a given ξ is strongly reduced in the ionic solution with respect to the pure solvent. Such behaviour is inconsistent with a thermodynamic model of aqueous sodium chloride, based on experimental thermodynamic data and the expected asymptotic 3d-Ising behaviour. Short-range structural correlations between solute and solvent atoms in aqueous solutions were studied by the technique of neutron diffraction and isotopic substitution (NDIS), as described in Part II. The anion hydration structure in 1.5 molal aqueous NaCl, was investigated at (T = 580 K, P = 800 bar) and (T = 380 K, P = 200 bar). Isotopic substitution was performed on the chloride ion, enabling the difference between scattering functions to be interpreted in terms of CI-H and CI-O correlation functions. The results show the chloride

  1. Structural studies of aqueous solutions at high temperatures. Critical opalescence and hydration

    Energy Technology Data Exchange (ETDEWEB)

    Sullivan, D.M

    2000-09-01

    Neutron scattering techniques were used to study aspects of the static, or equilibrium, structure at microscopic scales in a number of aqueous solutions at non ambient conditions (Temperature, T > 300 K, and pressure, P > 1 bar). Critical opalescence was observed in both pure D{sub 2}O and a NaCI-D{sub 2}O mixture by means of small-angle neutron scattering (SANS), as described in Part I. The dependence of the correlation length, {xi}, and the long wavelength limit, S(0), was measured at a number of state points on the critical isochore. The results are interpreted in terms of theories of critical phenomena; in particular the expected power law behaviour of {xi} and S(0) with respect to reduced temperature, t, on the critical isochore. In the case of D{sub 2}O, we observe the expected 3d-Ising behaviour with exponents ({nu} = 0.623 {+-} 0.030, {gamma} = 1.14 {+-} 0.05) and amplitudes in agreement with theoretical and semi-empirical predictions. We performed measurements on aqueous sodium chloride, equivalent to those on pure 020, with the intention of classifying the critical behaviour. Although strong power-law divergence of the quantities {xi} and S(0) was not observed, we find that the value of S(0) for a given {xi} is strongly reduced in the ionic solution with respect to the pure solvent. Such behaviour is inconsistent with a thermodynamic model of aqueous sodium chloride, based on experimental thermodynamic data and the expected asymptotic 3d-Ising behaviour. Short-range structural correlations between solute and solvent atoms in aqueous solutions were studied by the technique of neutron diffraction and isotopic substitution (NDIS), as described in Part II. The anion hydration structure in 1.5 molal aqueous NaCl, was investigated at (T = 580 K, P = 800 bar) and (T = 380 K, P = 200 bar). Isotopic substitution was performed on the chloride ion, enabling the difference between scattering functions to be interpreted in terms of CI-H and CI-O correlation functions

  2. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.

    Science.gov (United States)

    Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H

    2014-05-28

    Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem

  3. Rationalization of the Hubbard U parameter in CeO{sub x} from first principles: Unveiling the role of local structure in screening

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Deyu, E-mail: dlu@bnl.gov, E-mail: pingliu3@bnl.gov; Liu, Ping, E-mail: dlu@bnl.gov, E-mail: pingliu3@bnl.gov [Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973 (United States)

    2014-02-28

    The density functional theory (DFT)+U method has been widely employed in theoretical studies on various ceria systems to correct the delocalization bias in local and semi-local DFT functionals with moderate computational cost. We present a systematic and quantitative study, aiming to gain better understanding of the dependence of Hubbard U on the local atomic arrangement. To rationalize the Hubbard U of Ce 4f, we employed the first principles linear response method to compute Hubbard U for Ce in ceria clusters, bulks, and surfaces. We found that the Hubbard U varies in a wide range from 4.3 eV to 6.7 eV, and exhibits a strong correlation with the Ce coordination number and Ce–O bond lengths, rather than the Ce 4f valence state. The variation of the Hubbard U can be explained by the changes in the strength of local screening due to O → Ce intersite transitions.

  4. Rationalization of the Hubbard U parameter in CeOx from first principles: Unveiling the role of local structure in screening

    International Nuclear Information System (INIS)

    Lu, Deyu; Liu, Ping

    2014-01-01

    The density functional theory (DFT)+U method has been widely employed in theoretical studies on various ceria systems to correct the delocalization bias in local and semi-local DFT functionals with moderate computational cost. We present a systematic and quantitative study, aiming to gain better understanding of the dependence of Hubbard U on the local atomic arrangement. To rationalize the Hubbard U of Ce 4f, we employed the first principles linear response method to compute Hubbard U for Ce in ceria clusters, bulks, and surfaces. We found that the Hubbard U varies in a wide range from 4.3 eV to 6.7 eV, and exhibits a strong correlation with the Ce coordination number and Ce–O bond lengths, rather than the Ce 4f valence state. The variation of the Hubbard U can be explained by the changes in the strength of local screening due to O → Ce intersite transitions

  5. Comprehensive Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 3. Relating Solution-Phase to Gas-Phase Structures.

    Science.gov (United States)

    Kondalaji, Samaneh Ghassabi; Khakinejad, Mahdiar; Valentine, Stephen J

    2018-06-01

    Molecular dynamics (MD) simulations have been utilized to study peptide ion conformer establishment during the electrospray process. An explicit water model is used for nanodroplets containing a model peptide and hydronium ions. Simulations are conducted at 300 K for two different peptide ion charge configurations and for droplets containing varying numbers of hydronium ions. For all conditions, modeling has been performed until production of the gas-phase ions and the resultant conformers have been compared to proposed gas-phase structures. The latter species were obtained from previous studies in which in silico candidate structures were filtered according to ion mobility and hydrogen-deuterium exchange (HDX) reactivity matches. Results from the present study present three key findings namely (1) the evidence from ion production modeling supports previous structure refinement studies based on mobility and HDX reactivity matching, (2) the modeling of the electrospray process is significantly improved by utilizing initial droplets existing below but close to the calculated Rayleigh limit, and (3) peptide ions in the nanodroplets sample significantly different conformers than those in the bulk solution due to altered physicochemical properties of the solvent. Graphical Abstract ᅟ.

  6. Structural transformation in mechanosynthesized bcc Fe-Al-Si(Ge) solid solutions during heating

    International Nuclear Information System (INIS)

    Kubalova, L.M.; Sviridov, I.A.; Vasilyeva, O.Ya.; Fadeeva, V.I.

    2007-01-01

    X-ray diffractometry and Moessbauer spectroscopy study of Fe 50 Al 25 Si 25 and Fe 50 Al 25 Ge 25 alloys obtained by mechanical alloying (MA) of elementary powders was carried out. Phase transformation during heating of synthesized products was studied using differential scanning calorimetry (DSC). After 2.5 h of MA monophase alloys containing bcc Fe(Al, Ge) solid solutions Fe(Al, Si) are formed. Fe(Al, Si) is partially ordered B2 type and Fe(Al, Ge) is completely disordered. DSC curves of synthesized alloys displayed the presence of exothermal peaks caused by phase transformation. The metastable Fe(Al, Si) solid solution transformed into FeAl 1-x Si x (B2) and FeSi 1-x Al x (B20) equilibrium phases. The Fe(Al, Ge) solid solution transformed into equilibrium phases through intermediate stage of Fe 6 Ge 3 Al 2 metastable phase formation. The Fe 6 Ge 3 Al 2 phase dissociated into three equilibrium phases: FeAl 1-x Ge x (B2), χ-Fe 6 Ge 5 and η-Fe 13 (Ge, Al) 8 (B8 2 ). The structure of Fe 6 Ge 3 Al 2 was calculated by Rietveld method, the distribution of Al and Ge in the elementary cell and its parameters were calculated. Moessbauer study showed that Fe(Al, Si) and Fe(Al, Ge) solid solutions are paramagnetic. In the equilibrium state the alloy containing Si is also paramagnetic while the alloy with Ge showed ferromagnetic properties

  7. Structural properties of glucose-dimethylsulfoxide solutions probed by Raman spectroscopy

    Science.gov (United States)

    Paolantoni, Marco; Gallina, Maria Elena; Sassi, Paola; Morresi, Assunta

    2009-04-01

    Raman spectroscopy was employed to achieve a molecular level description of solvation properties in glucose-dimethylsulfoxide (DMSO) solutions. The analysis of Raman spectra confirms the importance of the dipole-dipole interaction in determining structural properties of pure DMSO; the overall intermolecular structure is maintained in the whole 20-75 °C temperature range investigated. The blueshift of the CH stretching modes observed at higher temperatures points out that CH3⋯O contacts contribute to the cohesive energy of the DMSO liquid system. The addition of glucose perturbs the intermolecular ordering of DMSO owing to the formation of stable solute-solvent hydrogen bonds. The average number of OH⋯OS contacts (3.2±0.3) and their corresponding energy (˜20 kJ/mol) were estimated. Besides, the concentration dependence of the CH stretching bands and the behavior of the noncoincidence effect on the SO band, suggest that the dipole-dipole and CH3⋯O interactions among DMSO molecules are disfavored within the glucose solvation layer. These findings contribute to improve our understanding about the microscopic origin of solvent properties of DMSO toward more complex biomolecular systems.

  8. Understanding of electrochemical and structural changes of polypyrrole/polyethylene glycol composite films in aqueous solution

    International Nuclear Information System (INIS)

    Pirvu, Cristian; Manole, Claudiu Constantin; Stoian, Andrei Bogdan; Demetrescu, Ioana

    2011-01-01

    Highlights: → Electrochemical monitoring of PPy and PPy-PEG films over immersion time. → Electrochemical and surface analysis showed that PEG improves the stability of PPy films. → Mott-Schottky analysis reveals p-type conductance for both films. → In situ AFM analysis sustains electrochemical behaviour. → A model of PPy and PPy-PEG films behaviour during immersion was elaborated. - Abstract: Electrochemical monitoring of electrical and structural changes of both PPy and PPy-PEG films electrochemical deposited, in order to highlight if the structural stability offered by PEG has an influence on electrical properties and stability in aqueous solution over immersion time was investigated. Electrochemical analysis suggests that PPy-PEG film inserts cations easier than PPy film for a short immersion time probably due to ability of PEG to form complexes with metal cations. The FTIR spectra showed that the PEG incorporation decreases the rate of PPy overoxidation probably by restraining the electron release and by rendering O 2 inaccessible to PPy. Mott-Schottky analysis based on capacitance measurement reveal p-type conductance for both films. The in situ AFM analysis sustains electrochemical behaviour and has permitted elaboration of a model of PPy and PPy-PEG films behaviour during immersion in testing solution.

  9. Understanding of electrochemical and structural changes of polypyrrole/polyethylene glycol composite films in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Pirvu, Cristian, E-mail: c_pirvu@chim.pub.ro [University Polytechnic of Bucharest, Faculty of Applied Chemistry and Materials Science, 1-7 Polizu, 011061 Bucharest (Romania); Manole, Claudiu Constantin; Stoian, Andrei Bogdan; Demetrescu, Ioana [University Polytechnic of Bucharest, Faculty of Applied Chemistry and Materials Science, 1-7 Polizu, 011061 Bucharest (Romania)

    2011-11-30

    Highlights: > Electrochemical monitoring of PPy and PPy-PEG films over immersion time. > Electrochemical and surface analysis showed that PEG improves the stability of PPy films. > Mott-Schottky analysis reveals p-type conductance for both films. > In situ AFM analysis sustains electrochemical behaviour. > A model of PPy and PPy-PEG films behaviour during immersion was elaborated. - Abstract: Electrochemical monitoring of electrical and structural changes of both PPy and PPy-PEG films electrochemical deposited, in order to highlight if the structural stability offered by PEG has an influence on electrical properties and stability in aqueous solution over immersion time was investigated. Electrochemical analysis suggests that PPy-PEG film inserts cations easier than PPy film for a short immersion time probably due to ability of PEG to form complexes with metal cations. The FTIR spectra showed that the PEG incorporation decreases the rate of PPy overoxidation probably by restraining the electron release and by rendering O{sub 2} inaccessible to PPy. Mott-Schottky analysis based on capacitance measurement reveal p-type conductance for both films. The in situ AFM analysis sustains electrochemical behaviour and has permitted elaboration of a model of PPy and PPy-PEG films behaviour during immersion in testing solution.

  10. A deformation of Sasakian structure in the presence of torsion and supergravity solutions

    International Nuclear Information System (INIS)

    Houri, Tsuyoshi; Takeuchi, Hiroshi; Yasui, Yukinori

    2013-01-01

    A deformation of Sasakian structure in the presence of totally skew-symmetric torsion is discussed on odd-dimensional manifolds whose metric cones are Kähler with torsion. It is shown that such a geometry inherits similar properties to those of Sasakian geometry. As their example, we present an explicit expression of local metrics. It is also demonstrated that our example of the metrics admits the existence of hidden symmetry described by non-trivial odd-rank generalized closed conformal Killing–Yano tensors. Furthermore, using these metrics as an ansatz, we construct exact solutions in five-dimensional minimal gauged/ungauged supergravity and 11-dimensional supergravity. Finally, the global structures of the solutions are discussed. We obtain regular metrics on compact manifolds in five dimensions, which give natural generalizations of Sasaki–Einstein manifolds Y p,q and L a,b,c . We also briefly discuss regular metrics on non-compact manifolds in 11 dimensions. (paper)

  11. Design and fabrication of test apparatuses for investigation on corrosivity of aqueous molybdate solution for structural materials

    International Nuclear Information System (INIS)

    Ishikawa, Koji; Inaba, Yoshitomo; Tsuchiya, Kunihiko

    2010-02-01

    In the solution irradiation method, which is proposed as new 99 Mo production method, the molybdate solution of an irradiation target flows in a capsule. However, the compatibility between the flowing aqueous molybdate solution and the structural materials of capsules and pipes was not clear. Therefore, test apparatuses for the investigation of the compatibility were designed and fabricated. Preliminary tests with the test apparatuses were also carried out, and it was confirmed that planed tests could be carried out. (author)

  12. On A System of Rational Difference Equation

    Directory of Open Access Journals (Sweden)

    Din Qamar

    2014-06-01

    Full Text Available In this paper, we study local asymptotic stability, global character and periodic nature of solutions of the system of rational difference equations given by xn+1= , yn=, n=0, 1,…, where the parameters a; b; c; d; e; f ∊ (0; ∞, and with initial conditions x0; y0 ∊ (0; ∞. Some numerical examples are given to illustrate our results.

  13. The two-model problem in rational decision making

    NARCIS (Netherlands)

    Boumans, Marcel

    2011-01-01

    A model of a decision problem frames that problem in three dimensions: sample space, target probability and information structure. Each specific model imposes a specific rational decision. As a result, different models may impose different, even contradictory, rational decisions, creating choice

  14. Solution Structure of Enterocin HF, an Antilisterial Bacteriocin Produced by Enterococcus faecium M3K31.

    Science.gov (United States)

    Arbulu, Sara; Lohans, Christopher T; van Belkum, Marco J; Cintas, Luis M; Herranz, Carmen; Vederas, John C; Hernández, Pablo E

    2015-12-16

    The solution structure of enterocin HF (EntHF), a class IIa bacteriocin of 43 amino acids produced by Enterococcus faecium M3K31, was evaluated by CD and NMR spectroscopy. Purified EntHF was unstructured in water, but CD analysis supports that EntHF adopts an α-helical conformation when exposed to increasing concentrations of trifluoroethanol. Furthermore, NMR spectroscopy indicates that this bacteriocin adopts an antiparallel β-sheet structure in the N-terminal region (residues 1-17), followed by a well-defined central α-helix (residues 19-30) and a more disordered C-terminal end (residues 31-43). EntHF could be structurally organized into three flexible regions that might act in a coordinated manner. This is in agreement with the absence of long-range nuclear Overhauser effect signals between the β-sheet domain and the C-terminal end of the bacteriocin. The 3D structure recorded for EntHF fits emerging facts regarding target recognition and mode of action of class IIa bacteriocins.

  15. Solution Structure and Membrane Interaction of the Cytoplasmic Tail of HIV-1 gp41 Protein.

    Science.gov (United States)

    Murphy, R Elliot; Samal, Alexandra B; Vlach, Jiri; Saad, Jamil S

    2017-11-07

    The cytoplasmic tail of gp41 (gp41CT) remains the last HIV-1 domain with an unknown structure. It plays important roles in HIV-1 replication such as mediating envelope (Env) intracellular trafficking and incorporation into assembling virions, mechanisms of which are poorly understood. Here, we present the solution structure of gp41CT in a micellar environment and characterize its interaction with the membrane. We show that the N-terminal 45 residues are unstructured and not associated with the membrane. However, the C-terminal 105 residues form three membrane-bound amphipathic α helices with distinctive structural features such as variable degree of membrane penetration, hydrophobic and basic surfaces, clusters of aromatic residues, and a network of cation-π interactions. This work fills a major gap by providing the structure of the last segment of HIV-1 Env, which will provide insights into the mechanisms of Gag-mediated Env incorporation as well as the overall Env mobility and conformation on the virion surface. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Three-dimensional structure of the Hck SH2 domain in solution

    International Nuclear Information System (INIS)

    Zhang Weixing; Smithgall, Thomas E.; Gmeiner, William H.

    1997-01-01

    The hematopoietic cellular kinase (Hck) is a member of the Src family of non-receptor protein-tyrosine kinases that is expressed predominantly in granulocytes, monocytes and macrophages. Recent observations suggest that Hck may be activated in HIV-infected macrophages and in chronic myelogenous leukemia cells that express Bcr-Abl. In order to increase our understanding of the structural basis for regulation of Hck activity under normal and pathological conditions, we have solved the solution structure of the uncomplexed Hck SH2 domain using NMR spectroscopy.A novel procedure that uses intraresidueH NTM H α distances as references for converting NOE intensities into distance restraints has been described. A total of 1757 significant experimental restraints were derived from NMR spectroscopic data including 238 medium-range and 487 long-range distance restraints and 177 torsion angle restraints. These restraints were used in a simulated annealing procedure to generate 20 structures with the program DYANA. Superimposition of residues 5-104 upon the mean coordinate set yielded an average atomic rmsd values of 0.42 ± 0.08 A for the N,C α ,C' atoms and 0.81 ± 0.08 A for all heavy atoms. Rmsd values for those residues in the regions of ordered secondary structure were 0.27 ± 0.04 A for the N,C α ,C' atoms and 0.73 ± 0.06 A for all heavy atoms

  17. Formation and thermodynamic stability of (polymer + porphyrin) supramolecular structures in aqueous solutions

    International Nuclear Information System (INIS)

    Costa, Viviana C.P. da; Hwang, Barrington J.; Eggen, Spencer E.; Wallace, Megan J.; Annunziata, Onofrio

    2014-01-01

    Highlights: • Thermodynamic stability of a (polymer + porphyrin) supramolecular structure was characterized. • Isothermal titration calorimetry provided two ways to determine reaction enthalpies. • Exothermic (polymer + porphyrin) binding competes with porphyrin self-association. • (Polymer + porphyrin) binding is entropically favored with respect to porphyrin self-association. • Spectral shifts show importance of porphyrin central hydrogens in polymer binding. - Abstract: Optical properties of porphyrins can be tuned through (polymer + porphyrin) (host + guest) binding in solution. This gives rise to the formation of supramolecular structures. In this paper, the formation, thermodynamic stability and spectroscopic properties of (polymer + porphyrin) supramolecular structures and their competition with porphyrin self-association were investigated by both isothermal titration calorimetry (ITC) and absorption spectroscopy. Specifically, reaction enthalpies and equilibrium constants were measured for meso-tetrakis(4-sulfonatophenyl) porphyrin (TPPS) self-association and TPPS binding to the polymer poly(vinylpyrrolidone) (PVP, 40 kg/mol) in aqueous solutions at pH 7 and three different temperatures (12, 25 and 37 °C). ITC, compared to spectroscopic techniques, provides two independent means to determine reaction enthalpies: direct measurements and Van’t Hoff plot. This was used as a criterion to assess that (1) self-association of TPPS is limited to the formation of dimers and (2) TPPS binds to PVP in its monomeric state only. The formation of TPPS dimers and (PVP + TPPS) supramolecular structures are both enthalpically driven. However, (polymer + porphyrin) binding was found to be entropically favored compared to dimerization. Furthermore, the reaction enthalpies of these two processes significantly depend on temperature. This behavior was attributed to hydrophobic interactions. Finally, the limiting absorption spectra of monomeric, dimeric and polymer

  18. Rational first integrals of geodesic equations and generalised hidden symmetries

    International Nuclear Information System (INIS)

    Aoki, Arata; Houri, Tsuyoshi; Tomoda, Kentaro

    2016-01-01

    We discuss novel generalisations of Killing tensors, which are introduced by considering rational first integrals of geodesic equations. We introduce the notion of inconstructible generalised Killing tensors, which cannot be constructed from ordinary Killing tensors. Moreover, we introduce inconstructible rational first integrals, which are constructed from inconstructible generalised Killing tensors, and provide a method for checking the inconstructibility of a rational first integral. Using the method, we show that the rational first integral of the Collinson–O’Donnell solution is not inconstructible. We also provide several examples of metrics admitting an inconstructible rational first integral in two and four-dimensions, by using the Maciejewski–Przybylska system. Furthermore, we attempt to generalise other hidden symmetries such as Killing–Yano tensors. (paper)

  19. Solution and crystallographic structures of the central region of the phosphoprotein from human metapneumovirus.

    Directory of Open Access Journals (Sweden)

    Cedric Leyrat

    Full Text Available Human metapneumovirus (HMPV of the family Paramyxoviridae is a major cause of respiratory illness worldwide. Phosphoproteins (P from Paramyxoviridae are essential co-factors of the viral RNA polymerase that form tetramers and possess long intrinsically disordered regions (IDRs. We located the central region of HMPV P (P(ced which is involved in tetramerization using disorder analysis and modeled its 3D structure ab initio using Rosetta fold-and-dock. We characterized the solution-structure of P(ced using small angle X-ray scattering (SAXS and carried out direct fitting to the scattering data to filter out incorrect models. Molecular dynamics simulations (MDS and ensemble optimization were employed to select correct models and capture the dynamic character of P(ced. Our analysis revealed that oligomerization involves a compact central core located between residues 169-194 (P(core, that is surrounded by flexible regions with α-helical propensity. We crystallized this fragment and solved its structure at 3.1 Å resolution by molecular replacement, using the folded core from our SAXS-validated ab initio model. The RMSD between modeled and experimental tetramers is as low as 0.9 Å, demonstrating the accuracy of the approach. A comparison of the structure of HMPV P to existing mononegavirales P(ced structures suggests that P(ced evolved under weak selective pressure. Finally, we discuss the advantages of using SAXS in combination with ab initio modeling and MDS to solve the structure of small, homo-oligomeric protein complexes.

  20. Characterization of lignocellulosic biomass thermal degradation and physiochemical structure: Effects of demineralization by diverse acid solutions

    International Nuclear Information System (INIS)

    Asadieraghi, Masoud; Wan Daud, Wan Mohd Ashri

    2014-01-01

    Highlights: • HF showed interesting results on EFB (empty fruit bunches) and PMF (palm mesocarp fibre) deashing. • HCl indicated maximum ash removal from PKS (palm kernel shell). • Significant pyrolysis reactions took place at ∼250 °C to ∼400 °C. • Inorganics played a considerable catalytic role during the biomasses pyrolysis. • Acid pretreatment introduced some impacts on the biomasses structure. - Abstract: To eliminate the negative impacts of inorganic constituents during biomass thermochemical processes, leaching method by different diluted acid solutions was chosen. The different palm oil biomass samples (palm kernel shell (PKS), empty fruit bunches (EFB) and palm mesocarp fiber (PMF)) were pretreated by various diluted acid solutions (H 2 SO 4 , HClO 4 , HF, HNO 3 , HCl). Acids with the highest degrees of demineralization were selected to investigate the dematerialization impacts on the biomass thermal characteristics and physiochemical structure. Thermogravimetric analysis coupled with mass spectroscopy (TGA-MS) and Fourier transform infrared spectroscopy (TGA-FTIR) were employed to examine the biomass thermal degradation. TGA and DTG (Derivative thermogravimetry) indicated that the maximum degradation temperatures increased after acid pretreatment due to the minerals catalytic effects. The main permanent evolved gases comprising H 2 , CO 2 , CO were detected online during analysis. The major permanent gases produced at the temperature range of 250–750 °C were attributed to the condensable vapors cracking and probably some secondary reactions. The physiochemical structure change of the acid-treated biomass samples was examined by using Brunauer Emmett Teller (BET) method, Scanning Electron Microscope (SEM) and FTIR. The pyrolysis kinetics of the different palm oil biomasses were investigated using first order reaction model

  1. Solution structure of telomere binding domain of AtTRB2 derived from Arabidopsis thaliana

    International Nuclear Information System (INIS)

    Yun, Ji-Hye; Lee, Won Kyung; Kim, Heeyoun; Kim, Eunhee; Cheong, Chaejoon; Cho, Myeon Haeng; Lee, Weontae

    2014-01-01

    Highlights: • We have determined solution structure of Myb domain of AtTRB2. • The Myb domain of AtTRB2 is located in the N-terminal region. • The Myb domain of AtTRB2 binds to plant telomeric DNA without fourth helix. • Helix 2 and 3 of the Myb domain of AtTRB2 are involved in DNA recognition. • AtTRB2 is a novel protein distinguished from other known plant TBP. - Abstract: Telomere homeostasis is regulated by telomere-associated proteins, and the Myb domain is well conserved for telomere binding. AtTRB2 is a member of the SMH (Single-Myb-Histone)-like family in Arabidopsis thaliana, having an N-terminal Myb domain, which is responsible for DNA binding. The Myb domain of AtTRB2 contains three α-helices and loops for DNA binding, which is unusual given that other plant telomere-binding proteins have an additional fourth helix that is essential for DNA binding. To understand the structural role for telomeric DNA binding of AtTRB2, we determined the solution structure of the Myb domain of AtTRB2 (AtTRB2 1–64 ) using nuclear magnetic resonance (NMR) spectroscopy. In addition, the inter-molecular interaction between AtTRB2 1–64 and telomeric DNA has been characterized by the electrophoretic mobility shift assay (EMSA) and NMR titration analyses for both plant (TTTAGGG)n and human (TTAGGG)n telomere sequences. Data revealed that Trp28, Arg29, and Val47 residues located in Helix 2 and Helix 3 are crucial for DNA binding, which are well conserved among other plant telomere binding proteins. We concluded that although AtTRB2 is devoid of the additional fourth helix in the Myb-extension domain, it is able to bind to plant telomeric repeat sequences as well as human telomeric repeat sequences

  2. Solution structure of telomere binding domain of AtTRB2 derived from Arabidopsis thaliana

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Ji-Hye [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Lee, Won Kyung [Department of Systems Biology, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Kim, Heeyoun [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Kim, Eunhee; Cheong, Chaejoon [Magnetic Resonance Team, Korea Basic Science Institute (KBSI), Ochang, Chungbuk 363-883 (Korea, Republic of); Cho, Myeon Haeng [Department of Systems Biology, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of)

    2014-09-26

    Highlights: • We have determined solution structure of Myb domain of AtTRB2. • The Myb domain of AtTRB2 is located in the N-terminal region. • The Myb domain of AtTRB2 binds to plant telomeric DNA without fourth helix. • Helix 2 and 3 of the Myb domain of AtTRB2 are involved in DNA recognition. • AtTRB2 is a novel protein distinguished from other known plant TBP. - Abstract: Telomere homeostasis is regulated by telomere-associated proteins, and the Myb domain is well conserved for telomere binding. AtTRB2 is a member of the SMH (Single-Myb-Histone)-like family in Arabidopsis thaliana, having an N-terminal Myb domain, which is responsible for DNA binding. The Myb domain of AtTRB2 contains three α-helices and loops for DNA binding, which is unusual given that other plant telomere-binding proteins have an additional fourth helix that is essential for DNA binding. To understand the structural role for telomeric DNA binding of AtTRB2, we determined the solution structure of the Myb domain of AtTRB2 (AtTRB2{sub 1–64}) using nuclear magnetic resonance (NMR) spectroscopy. In addition, the inter-molecular interaction between AtTRB2{sub 1–64} and telomeric DNA has been characterized by the electrophoretic mobility shift assay (EMSA) and NMR titration analyses for both plant (TTTAGGG)n and human (TTAGGG)n telomere sequences. Data revealed that Trp28, Arg29, and Val47 residues located in Helix 2 and Helix 3 are crucial for DNA binding, which are well conserved among other plant telomere binding proteins. We concluded that although AtTRB2 is devoid of the additional fourth helix in the Myb-extension domain, it is able to bind to plant telomeric repeat sequences as well as human telomeric repeat sequences.

  3. Toward the Soundness of Sense Structure Definitions in Thesaurus-Dictionaries. Parsing Problems and Solutions

    Directory of Open Access Journals (Sweden)

    Neculai Curteanu

    2012-10-01

    Full Text Available In this paper we point out some difficult problems of thesaurus-dictionary entry parsing, relying on the parsing technology of SCD (Segmentation-Cohesion-Dependency configurations, successfully applied on six largest thesauri -- Romanian (2, French, German (2, and Russian. \\textbf{Challenging Problems:} \\textbf{(a}~Intricate and~/~or recursive structures of the lexicographic segments met in the entries of certain thesauri; \\textbf{(b}~Cyclicity (recursive calls of some sense marker classes on marker sequences; \\textbf{(c}~Establishing the hypergraph-driven dependencies between all the atomic and non-atomic sense definitions. Classical approach to solve these parsing problems is hard mainly because of depth-first search of sense definitions and markers, the substantial complexity of entries, and the sense tree dynamic construction embodied within these parsers. \\textbf{SCD-based Parsing Solutions:} \\textbf{(a}~The SCD parsing method is a procedural tool, completely formal grammar-free, handling the recursive structure of the lexicographic segments by procedural non-recursive calls performed on the SCD parsing configurations of the entry structure. \\textbf{(b}~For dealing with cyclicity (recursive calls between secondary sense markers and the sense enumeration markers, we proposed the Enumeration Closing Condition, sometimes coupled with New{\\_}Paragraphs typographic markers transformed into numeral sense enumeration. \\textbf{(c}~These problems, their lexicographic modeling and parsing solutions are addressed to both dictionary parser programmers to experience the SCD-based parsing method, as well as to lexicographers and thesauri designers for tailoring balanced lexical-semantics granularities and sounder sense tree definitions of the dictionary entries.

  4. G2-structures for N  =  1 supersymmetric AdS4 solutions of M-theory

    Science.gov (United States)

    Grigorian, Sergey

    2018-04-01

    We study the N  =  1 supersymmetric solutions of D  =  11 supergravity obtained as a warped product of four-dimensional anti-de Sitter space with a seven-dimensional Riemannian manifold M. Using the octonion bundle structure on M we reformulate the Killing spinor equations in terms of sections of the octonion bundle on M. The solutions then define a single complexified G 2-structure on M or equivalently two real G 2-structures. We then study the torsion of these G 2-structures and the relationships between them.

  5. Are security analysts rational? a literature review

    OpenAIRE

    Peixinho, Rúben; Coelho, Luís; Taffler, Richard J.

    2005-01-01

    Rational choice theory and bounded rationality constitute the basis for the discussion in several areas regarding human rationality. In finance, this discussion has been made between traditional finance and behavioural finance approach, which have different perspectives concerning market agents’ rationality. This paper reviews several studies addressing rationality among security analysts. The analysis shows that analysts’systematic optimism seems to be inconsistent with rationality....

  6. Crystal structure solution of hydrides containing natEu from neutron powder diffraction data

    International Nuclear Information System (INIS)

    Kohlmann, H.

    1999-01-01

    Complete text of publication follows. The location of hydrogen in crystal structures of metal hydrides usually requires neutron diffraction data. Some elements, however, show excessively high absorption cross sections, σ a , for neutrons, thus making this technique seemingly impractical. Therefore no complete, refined crystal structure data of europium hydrides (σ a ( nat Eu) = .4530 barns at λ = 179.8 pm [1]) have been reported so far. It is shown that the absorption can be reduced to a value reasonable for neutron diffraction experiments by taking advantage of the wavelength dependence of σ a combined with the use of annular samples at advanced diffractometers. Neutron powder diffraction data on several nat Eu containing deuterides suitable for the ab initio crystal structure solution and refinement have been taken at D20 and D4 (ILL, Grenoble). The crystal chemistry of these europium hydrides, among them the two new compounds EuMg 2 H 6 and EuMgH 4 [2], is discussed. (author) [1] V.F. Sears, Neutron News 1992, 3, 26-37.; [2] H. Kohlmann, F. Gingl, T. Hansen, K. Yvon, Angew. Chem. Int. Ed. Eng. 1999, 38, accepted

  7. Solution structure of an archaeal DNA binding protein with an eukaryotic zinc finger fold.

    Directory of Open Access Journals (Sweden)

    Florence Guillière

    Full Text Available While the basal transcription machinery in archaea is eukaryal-like, transcription factors in archaea and their viruses are usually related to bacterial transcription factors. Nevertheless, some of these organisms show predicted classical zinc fingers motifs of the C2H2 type, which are almost exclusively found in proteins of eukaryotes and most often associated with transcription regulators. In this work, we focused on the protein AFV1p06 from the hyperthermophilic archaeal virus AFV1. The sequence of the protein consists of the classical eukaryotic C2H2 motif with the fourth histidine coordinating zinc missing, as well as of N- and C-terminal extensions. We showed that the protein AFV1p06 binds zinc and solved its solution structure by NMR. AFV1p06 displays a zinc finger fold with a novel structure extension and disordered N- and C-termini. Structure calculations show that a glutamic acid residue that coordinates zinc replaces the fourth histidine of the C2H2 motif. Electromobility gel shift assays indicate that the protein binds to DNA with different affinities depending on the DNA sequence. AFV1p06 is the first experimentally characterised archaeal zinc finger protein with a DNA binding activity. The AFV1p06 protein family has homologues in diverse viruses of hyperthermophilic archaea. A phylogenetic analysis points out a common origin of archaeal and eukaryotic C2H2 zinc fingers.

  8. Studies of implicit and explicit solution techniques in transient thermal analysis of structures

    International Nuclear Information System (INIS)

    Adelman, H.M.; Haftka, R.T.; Robinson, J.C.

    1982-08-01

    Studies aimed at an increase in the efficiency of calculating transient temperature fields in complex aerospace vehicle structures are reported. The advantages and disadvantages of explicit and implicit algorithms are discussed and a promising set of implicit algorithms with variable time steps, known as GEARIB, is described. Test problems, used for evaluating and comparing various algorithms, are discussed and finite element models of the configurations are described. These problems include a coarse model of the Space Shuttle wing, an insulated frame test article, a metallic panel for a thermal protection system, and detailed models of sections of the Space Shuttle wing. Results generally indicate a preference for implicit over explicit algorithms for transient structural heat transfer problems when the governing equations are stiff (typical of many practical problems such as insulated metal structures). The effects on algorithm performance of different models of an insulated cylinder are demonstrated. The stiffness of the problem is highly sensitive to modeling details and careful modeling can reduce the stiffness of the equations to the extent that explicit methods may become the best choice. Preliminary applications of a mixed implicit-explicit algorithm and operator splitting techniques for speeding up the solution of the algebraic equations are also described

  9. Studies of implicit and explicit solution techniques in transient thermal analysis of structures

    Science.gov (United States)

    Adelman, H. M.; Haftka, R. T.; Robinson, J. C.

    1982-01-01

    Studies aimed at an increase in the efficiency of calculating transient temperature fields in complex aerospace vehicle structures are reported. The advantages and disadvantages of explicit and implicit algorithms are discussed and a promising set of implicit algorithms with variable time steps, known as GEARIB, is described. Test problems, used for evaluating and comparing various algorithms, are discussed and finite element models of the configurations are described. These problems include a coarse model of the Space Shuttle wing, an insulated frame tst article, a metallic panel for a thermal protection system, and detailed models of sections of the Space Shuttle wing. Results generally indicate a preference for implicit over explicit algorithms for transient structural heat transfer problems when the governing equations are stiff (typical of many practical problems such as insulated metal structures). The effects on algorithm performance of different models of an insulated cylinder are demonstrated. The stiffness of the problem is highly sensitive to modeling details and careful modeling can reduce the stiffness of the equations to the extent that explicit methods may become the best choice. Preliminary applications of a mixed implicit-explicit algorithm and operator splitting techniques for speeding up the solution of the algebraic equations are also described.

  10. Preparation, Structural and Dielectric Properties of Solution Grown Polyvinyl Alcohol(PVA) Film

    Science.gov (United States)

    Nangia, Rakhi; Shukla, Neeraj K.; Sharma, Ambika

    2017-08-01

    Flexible dielectrics with high permittivity have been investigated extensively due to their applications in electronic industry. In this work, structural and electrical characteristics of polymer based film have been analysed. Poly vinyl alcohol (PVA) film was prepared by solution casting method. X-ray diffraction (XRD) characterization technique is used to investigate the structural properties. The semi-crystalline nature has been determined by the analysis of the obtained XRD pattern. Electrical properties of the synthesized film have been analysed from the C-V and I-V curves obtained at various frequencies and temperatures. Low conductivity values confirm the insulating behaviour of the film. However, it is found that conductivity increases with temperature. Also, the dielectric permittivity is found to be higher at lower frequencies and higher temperatures, that proves PVA to be an excellent dielectric material which can be used in interface electronics. Dielectric behaviour of the film has been explained based on dipole orientations to slow and fast varying electric field. However further engineering can be done to modulate the structural, electrical properties of the film.

  11. Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution

    Energy Technology Data Exchange (ETDEWEB)

    Terban, Maxwell W.; Banerjee, Debasis; Ghose, Sanjit; Medasani, Bharat K.; Shukla, Anil K.; Legg, Benjamin A.; Zhou, Yufan; Zhu, Zihua; Sushko, Maria L.; De Yoreo, James J.; Liu, Jun; Thallapally, Praveen K.; Billinge, Simon L.

    2018-03-28

    Given the wide-ranging potential applications of metal organic frameworks (MOFs), an emerging imperative is to understand their formation with atomic scale precision. This will aid in designing syntheses for next-generation MOFs with enhanced properties and functionalities. Major challenges are to characterize the early-stage seeds, and the pathways to framework growth, which require synthesis coupled with in situ structural characterization sensitive to nanoscale structures in solution. Here we report measurements of an in situ synthesis of a prototypical MOF, ZIF-8, utilizing synchrotron X-ray atomic pair distribution function (PDF) analysis optimized for sensitivity to dilute species, complemented by mass spectrometry, electron microscopy, and density functional theory calculations. We observe that despite rapid formation of the crystalline product, a high concentration of Zn(2-MeIm)4 (2-MeIm = 2-methylimidazolate) initially forms and persists as stable clusters over long times. A secondary, amorphous phase also pervades during the synthesis, which has a structural similarity to the final ZIF-8 and may act as an intermediate to the final product.

  12. Influence of Solution Heat Treatment on Structure and Mechanical Properties of ZnAl22Cu3 Alloy

    Directory of Open Access Journals (Sweden)

    Michalik R.

    2016-09-01

    Full Text Available The influence of solution heat treatment at 385°C over 10 h with cooling in water on the structure, hardness and strength of the ZnAl22Cu3 eutectoid alloy is presented in the paper. The eutectoid ZnAl22Cu3 alloy is characterized by a dendritic structure. Dendrites are composed of a supersaturated solid solution of Al in Zn. In the interdendritic spaces a eutectoid mixture is present, with an absence of the ε (CuZn4 phase. Solution heat treatment of the ZnAl22Cu3 alloy causes the occurrence of precipitates rich in Zn and Cu, possibly ε phase. Solution heat treatment at 385°C initially causes a significant decrease of the alloy hardness, although longer solution heat treatment causes a significant increase of the hardness as compared to the as-cast alloy.

  13. Evaluation of solution procedures for material and/or geometrically nonlinear structural analysis by the direct stiffness method.

    Science.gov (United States)

    Stricklin, J. A.; Haisler, W. E.; Von Riesemann, W. A.

    1972-01-01

    This paper presents an assessment of the solution procedures available for the analysis of inelastic and/or large deflection structural behavior. A literature survey is given which summarized the contribution of other researchers in the analysis of structural problems exhibiting material nonlinearities and combined geometric-material nonlinearities. Attention is focused at evaluating the available computation and solution techniques. Each of the solution techniques is developed from a common equation of equilibrium in terms of pseudo forces. The solution procedures are applied to circular plates and shells of revolution in an attempt to compare and evaluate each with respect to computational accuracy, economy, and efficiency. Based on the numerical studies, observations and comments are made with regard to the accuracy and economy of each solution technique.

  14. Effects of nanoparticle heating on the structure of a concentrated aqueous salt solution

    Science.gov (United States)

    Sindt, Julien O.; Alexander, Andrew J.; Camp, Philip J.

    2017-12-01

    The effects of a rapidly heated nanoparticle on the structure of a concentrated aqueous salt solution are studied using molecular dynamics simulations. A diamond-like nanoparticle of radius 20 Å is immersed in a sodium-chloride solution at 20% above the experimental saturation concentration and equilibrated at T = 293 K and P = 1 atm. The nanoparticle is then rapidly heated to several thousand degrees Kelvin, and the system is held under isobaric-isoenthalpic conditions. It is observed that after 2-3 ns, the salt ions are depleted far more than water molecules from a proximal zone 15-25 Å from the nanoparticle surface. This leads to a transient reduction in molality in the proximal zone and an increase in ion clustering in the distal zone. At longer times, ions begin to diffuse back into the proximal zone. It is speculated that the formation of proximal and distal zones, and the increase in ion clustering, plays a role in the mechanism of nonphotochemical laser-induced nucleation.

  15. A Structured Grid Based Solution-Adaptive Technique for Complex Separated Flows

    Science.gov (United States)

    Thornburg, Hugh; Soni, Bharat K.; Kishore, Boyalakuntla; Yu, Robert

    1996-01-01

    The objective of this work was to enhance the predictive capability of widely used computational fluid dynamic (CFD) codes through the use of solution adaptive gridding. Most problems of engineering interest involve multi-block grids and widely disparate length scales. Hence, it is desirable that the adaptive grid feature detection algorithm be developed to recognize flow structures of different type as well as differing intensity, and adequately address scaling and normalization across blocks. In order to study the accuracy and efficiency improvements due to the grid adaptation, it is necessary to quantify grid size and distribution requirements as well as computational times of non-adapted solutions. Flow fields about launch vehicles of practical interest often involve supersonic freestream conditions at angle of attack exhibiting large scale separate vortical flow, vortex-vortex and vortex-surface interactions, separated shear layers and multiple shocks of different intensity. In this work, a weight function and an associated mesh redistribution procedure is presented which detects and resolves these features without user intervention. Particular emphasis has been placed upon accurate resolution of expansion regions and boundary layers. Flow past a wedge at Mach=2.0 is used to illustrate the enhanced detection capabilities of this newly developed weight function.

  16. Effects of nanoparticle heating on the structure of a concentrated aqueous salt solution.

    Science.gov (United States)

    Sindt, Julien O; Alexander, Andrew J; Camp, Philip J

    2017-12-07

    The effects of a rapidly heated nanoparticle on the structure of a concentrated aqueous salt solution are studied using molecular dynamics simulations. A diamond-like nanoparticle of radius 20 Å is immersed in a sodium-chloride solution at 20% above the experimental saturation concentration and equilibrated at T = 293 K and P = 1 atm. The nanoparticle is then rapidly heated to several thousand degrees Kelvin, and the system is held under isobaric-isoenthalpic conditions. It is observed that after 2-3 ns, the salt ions are depleted far more than water molecules from a proximal zone 15-25 Å from the nanoparticle surface. This leads to a transient reduction in molality in the proximal zone and an increase in ion clustering in the distal zone. At longer times, ions begin to diffuse back into the proximal zone. It is speculated that the formation of proximal and distal zones, and the increase in ion clustering, plays a role in the mechanism of nonphotochemical laser-induced nucleation.

  17. Structure and dynamics of hyaluronic acid semidilute solutions: a dielectric spectroscopy study.

    Science.gov (United States)

    Vuletić, T; Dolanski Babić, S; Ivek, T; Grgicin, D; Tomić, S; Podgornik, R

    2010-07-01

    Dielectric spectroscopy is used to investigate fundamental length scales describing the structure of hyaluronic acid sodium salt (Na-HA) semidilute aqueous solutions. In salt-free regime, the length scale of the relaxation mode detected in MHz range scales with HA concentration as c(HA)(-0.5) and corresponds to the de Gennes-Pfeuty-Dobrynin correlation length of polyelectrolytes in semidilute solution. The same scaling was observed for the case of long, genomic DNA. Conversely, the length scale of the mode detected in kilohertz range also varies with HA concentration as c(HA)(-0.5) which differs from the case of DNA (c(DNA)(-0.25)). The observed behavior suggests that the relaxation in the kilohertz range reveals the de Gennes-Dobrynin renormalized Debye screening length, and not the average size of the chain, as the pertinent length scale. Similarly, with increasing added salt the electrostatic contribution to the HA persistence length is observed to scale as the Debye length, contrary to scaling pertinent to the Odijk-Skolnick-Fixman electrostatic persistence length observed in the case of DNA. We argue that the observed features of the kilohertz range relaxation are due to much weaker electrostatic interactions that lead to the absence of Manning condensation as well as a rather high flexibility of HA as compared to DNA.

  18. Exact solutions of magnetohydrodynamics for describing different structural disturbances in solar wind

    Science.gov (United States)

    Grib, S. A.; Leora, S. N.

    2016-03-01

    We use analytical methods of magnetohydrodynamics to describe the behavior of cosmic plasma. This approach makes it possible to describe different structural fields of disturbances in solar wind: shock waves, direction discontinuities, magnetic clouds and magnetic holes, and their interaction with each other and with the Earth's magnetosphere. We note that the wave problems of solar-terrestrial physics can be efficiently solved by the methods designed for solving classical problems of mathematical physics. We find that the generalized Riemann solution particularly simplifies the consideration of secondary waves in the magnetosheath and makes it possible to describe in detail the classical solutions of boundary value problems. We consider the appearance of a fast compression wave in the Earth's magnetosheath, which is reflected from the magnetosphere and can nonlinearly overturn to generate a back shock wave. We propose a new mechanism for the formation of a plateau with protons of increased density and a magnetic field trough in the magnetosheath due to slow secondary shock waves. Most of our findings are confirmed by direct observations conducted on spacecrafts (WIND, ACE, Geotail, Voyager-2, SDO and others).

  19. Structural parameters of polyethylenes obtained using a palladium catalyst: dilute solution and solid state studies

    International Nuclear Information System (INIS)

    Meneghetti, Simoni Plentz; Lutz, Pierre J.; Duval, M.; Kress, Jacky; Lapp, A.

    2001-01-01

    Polyethylenes were obtained using palladium catalyst [(Ar N=C(Me)-C(Me)=N Ar) Pd(CH 2 ) 3 (COOMe)] + BAr' 4 - (VERSIPOL TM ); Ar2,6-i-Pr 2 -C 6 H 3 and Ar'3,5-(CF 3 ) 2 -C 6 H 3 . The combination of dilute solution and solid state characterization of these polyethylenes revealed strong differences between structural parameters of samples prepared under almost identical conditions except ethylene pressure (6, 3 and 1 bar). These differences can be explained by the fact that samples prepared at 6 bar are almost linear, with only a few short branches, whereas those synthesized at 1 bar are highly branched or even hyper branched. (author)

  20. Solution structure of the twelfth cysteine-rich ligand-binding repeat in rat megalin

    International Nuclear Information System (INIS)

    Wolf, Christian A.; Dancea, Felician; Shi Meichen; Bade-Noskova, Veronika; Rueterjans, Heinz; Kerjaschki, Dontscho; Luecke, Christian

    2007-01-01

    Megalin, an approx. 600 kDa transmembrane glycoprotein that acts as multi-ligand transporter, is a member of the low density lipoprotein receptor gene family. Several cysteine-rich repeats, each consisting of about 40 residues, are responsible for the multispecific binding of ligands. The solution structure of the twelfth cysteine-rich ligand-binding repeat with class A motif found in megalin features two short β-strands and two helical turns, yielding the typical fold with a I-III, II-V and IV-VI disulfide bridge connectivity pattern and a calcium coordination site at the C-terminal end. The resulting differences in electrostatic surface potential compared to other ligand-binding modules of this gene family, however, may be responsible for the functional divergence

  1. Probing ion-specific effects on aqueous acetate solutions: Ion pairing versus water structure modifications

    Directory of Open Access Journals (Sweden)

    Tristan Petit

    2014-05-01

    Full Text Available The effect of monovalent cations (Li+, K+, NH4+, Na+ on the water structure in aqueous chloride and acetate solutions was characterized by oxygen K-edge X-ray absorption spectroscopy (XAS, X-ray emission spectroscopy, and resonant inelastic X-ray scattering (RIXS of a liquid microjet. We show ion- and counterion dependent effects on the emission spectra of the oxygen K-edge, which we attribute to modifications of the hydrogen bond network of water. For acetates, ion pairing with carboxylates was also probed selectively by XAS and RIXS. We correlate our experimental results to speciation data and to the salting-out properties of the cations.

  2. SFG study on potential-dependent structure of water at Pt electrode/electrolyte solution interface

    Energy Technology Data Exchange (ETDEWEB)

    Noguchi, Hidenori; Okada, Tsubasa; Uosaki, Kohei [Physical Chemistry Laboratory, Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810 (Japan)

    2008-10-01

    Structure of water at Pt/electrolyte solution interface was investigated by sum frequency generation (SFG) spectroscopy. Two broad peaks were observed in OH stretching region at ca. 3200 cm{sup -1} and ca. 3400 cm{sup -1}, which are known to be due to the symmetric OH stretching (U{sub 1}) of tetrahedrally coordinated, i.e., strongly hydrogen bonded 'ice-like' water, and the asymmetric OH stretching (U{sub 3}) of water molecules in a more random arrangement, i.e., weakly hydrogen bonded 'liquid-like' water, respectively. The SFG intensity strongly depended on electrode potential. Several possibilities are suggested for the potential dependence of the SFG intensity. (author)

  3. Data describing the solution structure of the WW3* domain from human Nedd4-1

    Directory of Open Access Journals (Sweden)

    Vineet Panwalkar

    2016-09-01

    Full Text Available The third WW domain (WW3* of human Nedd4-1 (Neuronal precursor cell expressed developmentally down-regulated gene 4-1 interacts with the poly-proline (PY motifs of the human epithelial Na+ channel (hENaC subunits at micromolar affinity. This data supplements the article (Panwalkar et al., 2015 [1]. We describe the NMR experiments used to solve the solution structure of the WW3* domain. We also present NOE network data for defining the rotameric state of side chains of peptide binding residues, and complement this data with χ1 dihedral angles derived from 3J couplings and molecular dynamics simulations data. Keywords: Chemical shift, Neuronal precursor cell expressed developmentally down-regulated gene 4-1, NMR, NOE distance restraints, WW domain

  4. Spectral transformation chains and some new biorthogonal rational functions

    International Nuclear Information System (INIS)

    Spiridonov, V.

    2000-01-01

    A discrete-time chain, associated with the generalized eigenvalue problem for two Jacobi matrices, is derived. Various discrete and continuous symmetries of this integrable equation are revealed. A class of its rational, elementary and elliptic function solutions, appearing from a similarity reduction, are constructed. The latter lead to large families of biorthogonal rational functions based upon the very-well-posed balanced hypergeometric series of three types: the standard hypergeometric series 9 F 8 , basic series 10 φ 9 and its elliptic analogue 10 E 9 . For an important subclass of the elliptic biorthogonal rational functions the weight function and normalization constants are determined explicitly. (orig.)

  5. Contribution to the study of the structure of silver krypton solid solutions; Contribution a l'etude de la structure des solutions solides argent-krypton

    Energy Technology Data Exchange (ETDEWEB)

    Levy, V; Tullairet, J; Delaplace, J; Antolin-Baudier, J; Adda, Y [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-07-01

    The silver-krypton solid solutions formed by electrical discharge have been studied by X-rays, electrical resistivity and electronic transmission microscopy. The crystalline parameter and residual resistivity measurements have shown that the krypton atom behaves very differently to those of other elements of the periodic classification when dissolved in silver. The recovery of the crystalline parameter and of the electrical resistivity has been studied as a function of temperature. (authors) [French] Les solutions solides argent, krypton, realisees par decharges electrique ont ete etudiees par Rayons X, resistivite electrique et microscopie electronique en transmission. Les mesures de parametre cristallin et de resistivite residuelle ont montre que le comportement de l'atome de krypton est tres different de celui des autres elements de la classification periodique en solution dans l'argent. La restauration du parametre cristallin et de la resistivite electrique en fonction de la temperature a ete etudiee. (auteurs)

  6. Combined assessment of the environmental, economic and social impacts of structural solutions for residential construction

    Directory of Open Access Journals (Sweden)

    Fraile-García, E.

    2015-09-01

    Full Text Available Sustainable development in construction is based on three fundamental pillars: economic, environmental and social. This type of approach aims to identify the best possible solutions for sustainably developing structures by conducting a joint evaluation of the impact on those three pillars. The proposed methodology incorporates metadata on the Spanish construction sector. First, a discrete database is generated with 360 alternatives covering a range of common solutions in residential building. A Pareto algorithm is utilized to select the optimal choices and the wide range of solutions is reduced to the 5 % of the initial group. The project manager is therefore provided with an objective assessment of suitable structural alternatives including the overall joint economic, social, and environmental impact. The results obtained demonstrate the importance and utility of the proposed methodology for sustainable construction.El desarrollo sostenible aplicado a la construcción se basa en tres pilares fundamentales: económico, medioambiental y social. El objetivo principal es identificar las mejores soluciones en términos de desarrollo sostenible de alternativas estructurales a partir de la evaluación conjunta de los impactos en dichos pilares. La metodología propuesta incorpora metadatos con información del sector de la construcción en España. Primero se genera una base de datos discreta de 360 alternativas estructurales que cubren el rango de soluciones habituales en edificación residencial. La selección de alternativas óptimas se realiza mediante el algoritmo de Pareto. El abanico de soluciones se reduce al 5 % de las iniciales. Se aporta una valoración objetiva que orienta al proyectista en la selección de alternativas estructurales idóneas, visualizando de forma conjunta el impacto económico, social y ambiental. Los resultados obtenidos muestran la importancia y utilidad de la metodología propuesta en el campo de la construcci

  7. Crystalline structure and electrical properties of Dy1-XCaXMnO3 solid solution

    Directory of Open Access Journals (Sweden)

    Durán, P.

    2002-12-01

    Full Text Available Solid solutions corresponding to the Dy1-xCaXMnO3 system, x=0.0 to 0.60 have been studied. The powders were prepared by solid state reaction of the corresponding oxides and carbonates. Sintered bodies were obtained by firing between 1250 and 1450ºC. All the compositions showed single-phased perovskite-type structure with orthorhombic symmetry and Space Group Pbnm. Increase of the CaO content leads to a monotonic decrease of the orthorhombicity factor b/a with the Ca2+ concentration up to x=0.60. All the solid solutions crystallised with the same O’-type orthorhombic perovskite structure such as pure DyMnO3. Electrical measurements have shown semiconducting behaviour for all the solid solutions. The room temperature conductivity increases monotonically with the CaO content. The 60/40 Ca/Dy composition showed a high value of the electrical conductivity and a correlative very low value of the activation energy. Thermally activated small polaron hopping mechanism controls the conductivity of these perovskite ceramics.Se han estudiado soluciones sólidas correspondientes al sistema Dy1-xCaxMnO3, x=0.0 a 0.60. Los polvos cerámicos fueron preparados por reacción en estado sólido de los correspondientes óxidos y carbonatos. Los materiales cerámicos se obtuvieron por sinterización entre 1250º y 1450ºC. Todas las composiciones fueron monofásicas y mostraron una estructura tipo perovskita, con simetría ortorrómbica y Grupo Espacial Pbnm. El aumento del contenido en CaO llevó a una disminución monótona del factor de ortorrombicidad, b/a. Todas las soluciones sólidas cristalizaron con el mismo tipo de estructura perovskita ortorrómbica O’, como la del compuesto puro DyMnO3. Las medidas eléctricas mostraron comportamiento semiconductor en todas las soluciones sólidas. La conductividad a temperatura ambiente aumenta monótonamente con el contenido de CaO. La composición 60/40 mostró un elevado valor de conductividad y un correlativo

  8. Detection of the electronic structure of iron-(iii)-oxo oligomers forming in aqueous solutions.

    Science.gov (United States)

    Seidel, Robert; Kraffert, Katrin; Kabelitz, Anke; Pohl, Marvin N; Kraehnert, Ralph; Emmerling, Franziska; Winter, Bernd

    2017-12-13

    The nature of the small iron-oxo oligomers in iron-(iii) aqueous solutions has a determining effect on the chemical processes that govern the formation of nanoparticles in aqueous phase. Here we report on a liquid-jet photoelectron-spectroscopy experiment for the investigation of the electronic structure of the occurring iron-oxo oligomers in FeCl 3 aqueous solutions. The only iron species in the as-prepared 0.75 M solution are Fe 3+ monomers. Addition of NaOH initiates Fe 3+ hydrolysis which is followed by the formation of iron-oxo oligomers. At small enough NaOH concentrations, corresponding to approximately [OH]/[Fe] = 0.2-0.25 ratio, the iron oligomers can be stabilized for several hours without engaging in further aggregation. Here, we apply a combination of non-resonant as well as iron 2p and oxygen 1s resonant photoelectron spectroscopy from a liquid microjet to detect the electronic structure of the occurring species. Specifically, the oxygen 1s partial electron yield X-ray absorption (PEY-XA) spectra are found to exhibit a peak well below the onset of liquid water and OH - (aq) absorption. The iron 2p absorption gives rise to signal centered between the main absorption bands typical for aqueous Fe 3+ . Absorption bands in both PEY-XA spectra are found to correlate with an enhanced photoelectron peak near 20 eV binding energy, which demonstrates the sensitivity of resonant photoelectron (RPE) spectroscopy to mixing between iron and ligand orbitals. These various signals from the iron-oxo oligomers exhibit maximum intensity at [OH]/[Fe] = 0.25 ratio. For the same ratio, we observe changes in the pH as well as in complementary Raman spectra, which can be assigned to the transition from monomeric to oligomeric species. At approximately [OH]/[Fe] = 0.3 we begin to observe particles larger than 1 nm in radius, detected by small-angle X-ray scattering.

  9. Thiazol-4-one derivatives from the reaction of monosubstituted thioureas with maleimides: structures and factors determining the selectivity and tautomeric equilibrium in solution

    Directory of Open Access Journals (Sweden)

    Alena S. Pankova

    2016-11-01

    Full Text Available 2-(Alkyl(arylaminothiazol-4(5H-ones can regioselectively be prepared from monoalkyl(arylthioureas and maleimides. In solution, the former heterocycles exist in a tautomeric equilibrium with 2-(alkyl(aryliminothiazolidin-4-ones and the substituent on the exocyclic nitrogen atom governs the ratio of these tautomers. Isomers with the alkyl group in the endocyclic position can be obtained from N-methyl(ethylthioureas. 2D NMR spectroscopy and DFT calculations rationalize experimental results.

  10. Three-dimensional solution structure of Cucurbita maxima trypsin inhibitor-V determined by NMR spectroscopy.

    Science.gov (United States)

    Cai, M; Gong, Y; Kao, J L; Krishnamoorthi, R

    1995-04-18

    The solution structure of Cucurbita maxima trypsin inhibitor-V (CMTI-V), which is also a specific inhibitor of the blood coagulation protein, factor XIIa, was determined by 1H NMR spectroscopy in combination with a distance-geometry and simulated annealing algorithm. Sequence-specific resonance assignments were made for all the main-chain and most of the side-chain hydrogens. Stereospecific assignments were also made for some of the beta-, gamma-, delta-, and epsilon-hydrogens and valine methyl hydrogens. The ring conformations of all six prolines in the inhibitor were determined on the basis of 1H-1H vicinal coupling constant patterns; most of the proline ring hydrogens were stereospecifically assigned on the basis of vicinal coupling constant and intraresidue nuclear Overhauser effect (NOE) patterns. Distance constraints were determined on the basis of NOEs between pairs of hydrogens. Dihedral angle constraints were determined from estimates of scalar coupling constants and intraresidue NOEs. On the basis of 727 interproton distance and 111 torsion angle constraints, which included backbone phi angles and side-chain chi 1, chi 2, chi 3, and chi 4 angles, 22 structures were calculated by a distance geometry algorithm and refined by energy minimization and simulated annealing methods. Both main-chain and side-chain atoms are well-defined, except for a loop region, two terminal residues, and some side-chain atoms located on the molecular surface. The average root mean squared deviation in the position for equivalent atoms between the 22 individual structures and the mean structure obtained by averaging their coordinates is 0.58 +/- 0.06 A for the main-chain atoms and 1.01 +/- 0.07 A for all the non-hydrogen atoms of residues 3-40 and 49-67. These structures were compared to the X-ray crystallographic structure of another protein of the same inhibitor family-chymotrypsin inhibitor-2 from barley seeds [CI-2; McPhalen, C. A., & James, M. N. G. (1987) Biochemistry 26

  11. Structure and adhesive properties of solid solution specimen surfaces based on bismuth tellurides after cutting

    International Nuclear Information System (INIS)

    Dik, M.G.; Rybina, L.N.; Dubrovina, A.N.; Abdinov, D.Sh.

    1988-01-01

    Structure and depth of broken layer, occuring at electroerosion cutting along ingot samples axis of Bi 2 Te 3 -Bi 2 Se 3 , Bi 2 Te 3 -Sb 2 Te 3 systems solid solutions (obtained by methods of directed crystallization and extrusion), and equilibrium contact angle θ, adhesion effort A and contact resistance r c of these crystals contacts with eutectic alloy of Bi-Sn system are investigated. Depth and structure of the broken layer were determined by means of stage-by-stage scouring-etching and X-ray investigation of cutting surface. It is shown, that etching during ∼50 c in large-block material eliminates polycrystalline layer, lattice bendings, resulting in Laue spots asterism, but does not remove their fragmentation and wash-out. Slots wash-out reduces, while fragmentation remains even after continuous etching. Etching with duration from ∼50 c up to 30-40 min practically does not change the character of polycrystalline samples diffraction pattern

  12. MoS₂ nanocube structures as catalysts for electrochemical H₂ evolution from acidic aqueous solutions.

    Science.gov (United States)

    Maijenburg, A Wouter; Regis, Morrisa; Hattori, Azusa N; Tanaka, Hidekazu; Choi, Kyoung-Shin; ten Elshof, Johan E

    2014-02-12

    Core-shell PMMA-Au nanocube structures made by a combination of nanoimprint lithography and sidewall deposition were used as template for electrodeposition of MoS2, Ni, and Pt. Linear sweep voltammetry experiments obtained in an aqueous solution containing 0.29 M H2SO4 (pH 0.24) showed that the onset potential of the core-shell-shell PMMA-Au-MoS2 nanocube electrode for the hydrogen evolution reaction (HER) was shifted to the positive direction (i.e., requiring a lower overpotential) by 20-40 mV compared to planar MoS2 films. This indicates that the nanocube electrodes have a significantly increased HER activity, which is probably because of a higher density of catalytically active edge sites available at the nanocube surface. It was also found that the HER activity initially increased with increasing MoS2 deposition time, but decreased after deposition for 60 min because the edges of the nanocubes became rounded, thereby decreasing the number of active edge sites. By depositing Ni and Pt on top of PMMA-Au nanocubes, it was shown that this method can also be used for the synthesis of nanocube structures with varying compositions.

  13. Structural basis for solute transport, nucleotide regulation, and immunological recognition of Neisseria meningitidis PorB

    Energy Technology Data Exchange (ETDEWEB)

    Tanabe, Mikio; Nimigean, Crina M.; Iverson, T.M. (Weill-Med); (Vanderbilt)

    2010-06-25

    PorB is the second most prevalent outer membrane protein in Neisseria meningitidis. PorB is required for neisserial pathogenesis and can elicit a Toll-like receptor mediated host immune response. Here, the x-ray crystal structure of PorB has been determined to 2.3 {angstrom} resolution. Structural analysis and cocrystallization studies identify three putative solute translocation pathways through the channel pore: One pathway transports anions nonselectively, one transports cations nonselectively, and one facilitates the specific uptake of sugars. During infection, PorB likely binds host mitochondrial ATP, and cocrystallization with the ATP analog AMP-PNP suggests that binding of nucleotides regulates these translocation pathways both by partial occlusion of the pore and by restricting the motion of a putative voltage gating loop. PorB is located on the surface of N. meningitidis and can be recognized by receptors of the host innate immune system. Features of PorB suggest that Toll-like receptor mediated recognition outer membrane proteins may be initiated with a nonspecific electrostatic attraction.

  14. Effect of iron oxide loading on magnetoferritin structure in solution as revealed by SAXS and SANS.

    Science.gov (United States)

    Melníková, L; Petrenko, V I; Avdeev, M V; Garamus, V M; Almásy, L; Ivankov, O I; Bulavin, L A; Mitróová, Z; Kopčanský, P

    2014-11-01

    Synthetic biological macromolecule of magnetoferritin containing an iron oxide core inside a protein shell (apoferritin) is prepared with different content of iron. Its structure in aqueous solution is analysed by small-angle synchrotron X-ray (SAXS) and neutron (SANS) scattering. The loading factor (LF) defined as the average number of iron atoms per protein is varied up to LF=800. With an increase of the LF, the scattering curves exhibit a relative increase in the total scattered intensity, a partial smearing and a shift of the match point in the SANS contrast variation data. The analysis shows an increase in the polydispersity of the proteins and a corresponding effective increase in the relative content of magnetic material against the protein moiety of the shell with the LF growth. At LFs above ∼150, the apoferritin shell undergoes structural changes, which is strongly indicative of the fact that the shell stability is affected by iron oxide presence. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Effect of pressure on the solution structure and hydrogen bond properties of aqueous N-methylacetamide

    International Nuclear Information System (INIS)

    Sarma, Rahul; Paul, Sandip

    2012-01-01

    Highlights: ► NMA molecules are associated mostly through their hydrophobic methyl groups. ► High pressure reduces association propensity causing dispersion of these moieties. ► Orientational polarization of vicinal water molecules near O and H atoms of NMA. ► NMA prefers to be a H-bond acceptor rather than a donor in interaction with water. ► Energy of these hydrogen bonds reduces slightly at high pressure. -- Abstract: Effects of high pressure on hydrophobic and hydrogen bonding interactions are investigated by employing molecular dynamics (MD) simulations of aqueous N-methylacetamide (NMA) solutions. Such systems are of interest mainly because high pressure causes protein denaturation and NMA is a computationally effective model to understand the atomic-level picture of pressure-induced structural transitions of protein. Simulations are performed for five different pressure values ranging from 1 atm to 8000 atm. We find that NMA molecules are associated mostly through their hydrophobic methyl groups and high pressure reduces this association propensity, causing dispersion of these moieties. At high pressure, structural void decreases and the packing efficiency of water molecules around NMA molecules increases. Hydrogen bond properties calculations show favorable NMA–NMA hydrogen bonds as compared to those of NMA–water hydrogen bonds and preference of NMA to be a hydrogen bond acceptor rather than a donor in interaction with water.

  16. 15N-Labelling and structure determination of adamantylated azolo-azines in solution

    Directory of Open Access Journals (Sweden)

    Sergey L. Deev

    2017-11-01

    Full Text Available Determining the accurate chemical structures of synthesized compounds is essential for biomedical studies and computer-assisted drug design. The unequivocal determination of N-adamantylation or N-arylation site(s in nitrogen-rich heterocycles, characterized by a low density of hydrogen atoms, using NMR methods at natural isotopic abundance is difficult. In these compounds, the heterocyclic moiety is covalently attached to the carbon atom of the substituent group that has no bound hydrogen atoms, and the connection between the two moieties of the compound cannot always be established via conventional 1H-1H and 1H-13C NMR correlation experiments (COSY and HMBC, respectively or nuclear Overhauser effect spectroscopy (NOESY or ROESY. The selective incorporation of 15N-labelled atoms in different positions of the heterocyclic core allowed for the use of 1H-15N (JHN and 13C-15N (JCN coupling constants for the structure determinations of N-alkylated nitrogen-containing heterocycles in solution. This method was tested on the N-adamantylated products in a series of azolo-1,2,4-triazines and 1,2,4-triazolo[1,5-a]pyrimidine. The syntheses of adamantylated azolo-azines were based on the interactions of azolo-azines and 1-adamatanol in TFA solution. For azolo-1,2,4-triazinones, the formation of mixtures of N-adamantyl derivatives was observed. The JHN and JCN values were measured using amplitude-modulated 1D 1H spin-echo experiments with the selective inversion of the 15N nuclei and line-shape analysis in the 1D 13С spectra acquired with selective 15N decoupling, respectively. Additional spin–spin interactions were detected in the 15N-HMBC spectra. NMR data and DFT (density functional theory calculations permitted to suggest a possible mechanism of isomerization for the adamantylated products of the azolo-1,2,4-triazines. The combined analysis of the JHN and JCN couplings in 15N-labelled compounds provides an efficient method for the structure

  17. Structural and dynamic characterization of eukaryotic gene regulatory protein domains in solution

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Andrew Loyd [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1996-05-01

    Solution NMR was primarily used to characterize structure and dynamics in two different eukaryotic protein systems: the δ-Al-ε activation domain from c-jun and the Drosophila RNA-binding protein Sex-lethal. The second system is the Drosophila Sex-lethal (Sxl) protein, an RNA-binding protein which is the ``master switch`` in sex determination. Sxl contains two adjacent RNA-binding domains (RBDs) of the RNP consensus-type. The NMR spectrum of the second RBD (Sxl-RBD2) was assigned using multidimensional heteronuclear NMR, and an intermediate-resolution family of structures was calculated from primarily NOE distance restraints. The overall fold was determined to be similar to other RBDs: a βαβ-βαβ pattern of secondary structure, with the two helices packed against a 4-stranded anti-parallel β-sheet. In addition 15N T1, T2, and 15N/1H NOE relaxation measurements were carried out to characterize the backbone dynamics of Sxl-RBD2 in solution. RNA corresponding to the polypyrimidine tract of transformer pre-mRNA was generated and titrated into 3 different Sxl-RBD protein constructs. Combining Sxl-RBD1+2 (bht RBDs) with this RNA formed a specific, high affinity protein/RNA complex that is amenable to further NMR characterization. The backbone 1H, 13C, and 15N resonances of Sxl-RBD1+2 were assigned using a triple-resonance approach, and 15N relaxation experiments were carried out to characterize the backbone dynamics of this complex. The changes in chemical shift in Sxl-RBD1+2 upon binding RNA are observed using Sxl-RBD2 as a substitute for unbound Sxl-RBD1+2. This allowed the binding interface to be qualitatively mapped for the second domain.

  18. Rational and combinatorial engineering of the glucan synthesizing enzyme amylosucrase

    DEFF Research Database (Denmark)

    Albenne, C.; Van Der Veen, B.A.; Potocki-Véronèse, G.

    2003-01-01

    Rational engineering of amylosucrase required detailed investigations of the molecular basis of catalysis. Biochemical characterization of the enzyme coupled to structural analyses enabled the polymerization mechanism to be elucidated. This provided key information for successfully changing amylo...

  19. Rational Approximations to Rational Models: Alternative Algorithms for Category Learning

    Science.gov (United States)

    Sanborn, Adam N.; Griffiths, Thomas L.; Navarro, Daniel J.

    2010-01-01

    Rational models of cognition typically consider the abstract computational problems posed by the environment, assuming that people are capable of optimally solving those problems. This differs from more traditional formal models of cognition, which focus on the psychological processes responsible for behavior. A basic challenge for rational models…

  20. Realization theory for rational systems: Minimal rational realizations

    NARCIS (Netherlands)

    J. Nemcová (Jana); J.H. van Schuppen (Jan)

    2010-01-01

    htmlabstractThe study of realizations of response maps is a topic of control and system theory. Realization theory is used in system identification and control synthesis. A minimal rational realization of a given response map p is a rational realization of p such that the dimension of its state

  1. The crystal and solution structure of a putative transcriptional antiterminator from Mycobacterium tuberculosis

    DEFF Research Database (Denmark)

    Morth, J.P.; Feng, V.; Perry, L.J.

    2004-01-01

    We describe the crystal structure of Rv1626 from Mycobacterium tuberculosis at 1.48 A resolution and the corresponding solution structure determined from small angle X-ray scattering. The N-terminal domain shows structural homology to the receiver domains found in bacterial two-component systems....... regulators, so far only found in bacteria, and includes NasT, a protein from the assimilatory nitrate/nitrite reductase operon of Azetobacter vinelandii....

  2. Nonlinear oscillatory rheology and structure of wormlike micellar solutions and colloidal suspensions

    Science.gov (United States)

    Gurnon, Amanda Kate

    this constitutive model are tested by comparison with experiments on model WLM solutions. Further comparisons to the nonlinear oscillatory shear responses measured from colloidal suspensions establishes this analysis as a promising, quantitative method for understanding the underlying mechanisms responsible for the nonlinear dynamic response of complex fluids. A new experimental technique is developed to measure the microstructure of complex fluids during steady and transient shear flow using small-angle neutron scattering (SANS). The Flow-SANS experimental method is now available to the broader user communities at the NIST Center for Neutron Research, Gaithersburg, MD and the Institut Laue-Langevin, Grenoble, France. Using this new method, a model shear banding WLM solution is interrogated under steady and oscillatory shear. For the first time, the flow-SANS methods identify new metastable states for shear banding WLM solutions, thus establishing the method as capable of probing new states not accessible using traditional steady or linear oscillatory shear methods. The flow-induced three-dimensional microstructure of a colloidal suspension under steady and dynamic oscillatory shear is also measured using these rheo- and flow-SANS methods. A new structure state is identified in the shear thickening regime that proves critical for defining the "hydrocluster" microstructure state of the suspension that is responsible for shear thickening. For both the suspensions and the WLM solutions, stress-SANS rules with the measured microstructures define the individual stress components arising separately from conservative and hydrodynamic forces and these are compared with the macroscopic rheology. Analysis of these results defines the crucial length- and time-scales of the transient microstructure response. The novel dynamic microstructural measurements presented in this dissertation provide new insights into the complexities of shear thickening and shear banding flow phenomena

  3. Solubilisation des hydrocarbures dans les solutions micellaires Influence de la structure et de la masse moléculaire Solubilization of Hydrocarbons in Micellar Solutions Influence of Structure and Molecular Weight

    Directory of Open Access Journals (Sweden)

    Baviere M.

    2006-11-01

    Full Text Available La solubilisation des hydrocarbures par les solutions de tensio-actifs utilisés pour la récupération améliorée du pétrole est directement liée à l'efficacité interfaciale de ces solutions. D'autant plus élevée que la tension interfaciale entre la phase micellaire et l'huile est plus basse, elle dépend fortement de la nature de l'hydrocarbure. Dans certains cas, celui-ci est responsable de comportements de phase inhabituels. On examine d'abord dans cet article la méthodologie généralement utilisée pour caractériser les propriétés interfaciales des mélanges eau-huile-tensio-actifs. Elle est fondée, à partir des travaux de Winsor et de quelques auteurs après lui, sur le concept d'énergies de cohésion entre les diverses entités moléculaires présentes et sur le rapport entre ces énergies. Cette approche permet d'orienter le choix des paramètres pour optimiser les formulations du point de vue de la solubilisation et de la tension interfaciale. Les comportements de phase d'hydrocarbures modèles, alcanes et alkylbenzènes, sont ensuite comparés et discutés, ainsi que ceux d'huiles brutes de stockage. Il apparaît notamment que, dans les mélanges d'hydrocarbures, le paramètre d'optimisation (ici la masse moléculaire du tensio-actif varie de façon non linéaire avec les proportions du mélange. Les performances obtenues avec les huiles brutes de masses moléculaires voisines dépendent sensiblement de la composition. Cependant l'influence propre de la structure et de la masse moléculaire des différentes espèces n'a pas encore été établie. A cet égard l'huile de Daqing constitue un cas intéressant : la solubilisation est extrêmement faible, bien que les tensions interfaciales soient relativement basses. D'après des essais préliminaires de fractionnement de ce brut, les résines pourraient être à l'origine de ce comportement. La poursuite des travaux vise à préciser l'effet des fractions lourdes des bruts

  4. Structure Manipulation of Carbon Aerogels by Managing Solution Concentration of Precursor and Its Application for CO2 Capture

    Directory of Open Access Journals (Sweden)

    Pingping He

    2018-04-01

    Full Text Available A series of carbon aerogels were synthesized by polycondensation of resorcinol and formaldehyde, and their structure was adjusted by managing solution concentration of precursors. Carbon aerogels were characterized by X-ray diffraction (XRD, Raman, Fourier transform infrared spectroscopy (FTIR, N2 adsorption/desorption and scanning electron microscope (SEM technologies. It was found that the pore structure and morphology of carbon aerogels can be efficiently manipulated by managing solution concentration. The relative micropore volume of carbon aerogels, defined by Vmicro/Vtol, first increased and then decreased with the increase of solution concentration, leading to the same trend of CO2 adsorption capacity. Specifically, the CA-45 (the solution concentration of precursors is 45 wt% sample had the highest CO2 adsorption capacity (83.71 cm3/g and the highest selectivity of CO2/N2 (53 at 1 bar and 0 °C.

  5. National energy decisionmaking: rationalism and rationalization

    International Nuclear Information System (INIS)

    Roberts, M.J.

    1980-01-01

    This paper is an attempt at institutional engineering. Unlike many economic analyses of social choice, it does not explore the implications of various hypothetical voting schemes under highly simplified circumstances. Instead, it considers how current social and political arrangements for making energy policy have actually functioned, and how we might make them function more effectively. The first two sections of this paper present necessary theoretical preliminaries: first, the kinds of relations we can expect between the structure of institutions on the one hand, and social and political decisions on the other, and second, the criteria we can and should use for choosing among institutional alternatives. The third section reviews what is known about the consequences of current decisionmaking arrangements. The final section considers the implications of this review and argues for a series of changes in how we organize our affairs

  6. Influence of liquid structure on diffusive isotope separation in molten silicates and aqueous solutions

    Science.gov (United States)

    Watkins, James M.; DePaolo, Donald J.; Ryerson, Frederick J.; Peterson, Brook T.

    2011-06-01

    Molecular diffusion in natural volcanic liquids discriminates between isotopes of major ions (e.g., Fe, Mg, Ca, and Li). Although isotope separation by diffusion is expected on theoretical grounds, the dependence on mass is highly variable for different elements and in different media. Silicate liquid diffusion experiments using simple liquid compositions were carried out to further probe the compositional dependence of diffusive isotopic discrimination and its relationship to liquid structure. Two diffusion couples consisting of the mineral constituents anorthite (CaAl 2Si 2O 8; denoted AN), albite (NaAlSi 3O 8; denoted AB), and diopside (CaMgSi 2O 6; denoted DI) were held at 1450 °C for 2 h and then quenched to ambient pressure and temperature. Major-element as well as Ca and Mg isotope profiles were measured on the recovered quenched glasses. In both experiments, Ca diffuses rapidly with respect to Si. In the AB-AN experiment, D Ca/ D Si ≈ 20 and the efficiency of isotope separation for Ca is much greater than in natural liquid experiments where D Ca/ D Si ≈ 1. In the AB-DI experiment, D Ca/ D Si ≈ 6 and the efficiency of isotope separation is between that of the natural liquid experiments and the AB-AN experiment. In the AB-DI experiment, D Mg/ D Si ≈ 1 and the efficiency of isotope separation for Mg is smaller than it is for Ca yet similar to that observed for Mg in natural liquids. The results from the experiments reported here, in combination with results from natural volcanic liquids, show clearly that the efficiency of diffusive separation of Ca isotopes is systematically related to the solvent-normalized diffusivity - the ratio of the diffusivity of the cation ( D Ca) to the diffusivity of silicon ( D Si). The results on Ca isotopes are consistent with available data on Fe, Li, and Mg isotopes in silicate liquids, when considered in terms of the parameter D cation/ D Si. Cations diffusing in aqueous solutions display a similar relationship

  7. Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

    International Nuclear Information System (INIS)

    Ye Qing; Zhou Jing; Zhao Haifeng; Chen Xing; Chu Wangsheng; Zheng Xusheng; Marcelli, Augusto; Wu Ziyu

    2013-01-01

    The hydrated shell of both Fe 2+ and Fe 3+ aqueous solutions are investigated by using the molecular dynamics (MD) and X-ray absorption structure (XAS) methods. The MD simulations show that the first hydrated shells of both Fe 2+ and Fe 3+ are characterized by a regular octahedron with an Fe-O distance of 2.08Å for Fe 2+ and 1.96Å for Fe 3+ , and rule out the occurrence of a Jahn-Teller distortion in the hydrated shell of an Fe 2+ aqueous solution. The corresponding X-ray absorption near edge fine structure (XANES) calculation successfully reproduces all features in the XANES spectra in Fe 2+ and Fe 3+ aqueous solution. A feature that is located at energy 1 eV higher than the white line (WL) in an Fe 3+ aqueous solution may be assigned to the contribution of the charge transfer. (authors)

  8. Application of Rational Expansion Method for Differential-Difference Equation

    International Nuclear Information System (INIS)

    Wang Qi

    2011-01-01

    In this paper, we applied the rational formal expansion method to construct a series of soliton-like and period-form solutions for nonlinear differential-difference equations. Compared with most existing methods, the proposed method not only recovers some known solutions, but also finds some new and more general solutions. The efficiency of the method can be demonstrated on Toda Lattice and Ablowitz-Ladik Lattice. (general)

  9. Structure-property relationships of new bismuth and lead oxide based perovskite ternary solid solutions

    Science.gov (United States)

    Dwivedi, Akansha

    Two new bismuth and lead oxide based perovskite ternary solid solutions, namely xBi(Zn1/2Ti1/2)O3-yPbZrO3-zPbTiO3 [xBZT-yPZ-zPT] and xBi(Mg1/2Ti1/2)O3-yBi(Zn 1/2Ti1/2)O3-zPbTiO3 [xBMT-yBZT-zPT] have been developed and their structural and electrical properties have been determined. Various characterization techniques such as X-ray diffraction, calorimetery, electron microscopy, dielectric and piezoelectric measurements have been performed to determine the details of the phase diagram, crystal structure, and domain structure. The selection of these materials is based on the hypothesis that the presence of BZT-PT (Case I ferroelectric (FE)) will increase the transition temperature of MPB systems BMT-PT (Case II FE), and PZ-PT (Case III FE), and subsequently a MPB will be observed in the ternary phase diagrams. The Case I, II, and III classification has been outlined by Stringer et al., is on the basis of the transition temperatures (TC) behavior with composition in the Bi and Pb oxide based binary systems. Several pseudobinary lines have been investigated across the xBZT-yPZ-zPT ternary phase diagram which exhibit varied TC behavior with composition, showing both Case I- and Case III-like TC trends in different regions. A MPB between rhombohedral to tetragonal phases has been located on a pseudobinary line 0.1BZT-0.9[xPT-(1-x)PZ]. Compositions near MPB exhibit mainly soft PZT-like properties with the TC around 60°C lower than the unmodified PZT near its MPB. Electrical properties are reported for the MPB composition, TC = 325°C, Pr = 35 microC/cm2, d33 = 300 pC/N and kP =0.45. Rhombohedral compositions show diffuse phase transition with small frequency dispersion, similar to relaxors. Two transition peaks in the permittivity as well as in the latent heat has been observed in some compositions near the BZT-PT binary. This leads to the speculation for the existence of miscibility gap in the solid solutions in these regions. Transmission electron microscopy (TEM

  10. X-ray structure of the pestivirus NS3 helicase and its conformation in solution.

    Science.gov (United States)

    Tortorici, M Alejandra; Duquerroy, Stéphane; Kwok, Jane; Vonrhein, Clemens; Perez, Javier; Lamp, Benjamin; Bricogne, Gerard; Rümenapf, Till; Vachette, Patrice; Rey, Félix A

    2015-04-01

    Pestiviruses form a genus in the Flaviviridae family of small enveloped viruses with a positive-sense single-stranded RNA genome. Viral replication in this family requires the activity of a superfamily 2 RNA helicase contained in the C-terminal domain of nonstructural protein 3 (NS3). NS3 features two conserved RecA-like domains (D1 and D2) with ATPase activity, plus a third domain (D3) that is important for unwinding nucleic acid duplexes. We report here the X-ray structure of the pestivirus NS3 helicase domain (pNS3h) at a 2.5-Å resolution. The structure deviates significantly from that of NS3 of other genera in the Flaviviridae family in D3, as it contains two important insertions that result in a narrower nucleic acid binding groove. We also show that mutations in pNS3h that rescue viruses from which the core protein is deleted map to D3, suggesting that this domain may be involved in interactions that facilitate particle assembly. Finally, structural comparisons of the enzyme in different crystalline environments, together with the findings of small-angle X-ray-scattering studies in solution, show that D2 is mobile with respect to the rest of the enzyme, oscillating between closed and open conformations. Binding of a nonhydrolyzable ATP analog locks pNS3h in a conformation that is more compact than the closest apo-form in our crystals. Together, our results provide new insight and bring up new questions about pNS3h function during pestivirus replication. Although pestivirus infections impose an important toll on the livestock industry worldwide, little information is available about the nonstructural proteins essential for viral replication, such as the NS3 helicase. We provide here a comparative structural and functional analysis of pNS3h with respect to its orthologs in other viruses of the same family, the flaviviruses and hepatitis C virus. Our studies reveal differences in the nucleic acid binding groove that could have implications for understanding the

  11. Rational customs clearance technology choice

    OpenAIRE

    Shramenko, N.; Andriets, V.

    2008-01-01

    Issues concerning cargo delivery efficiencyincrease by choice of rational customs clearance technology have been considered. Three possible variants of customs clearance andmethods which allow to define the most rational version of cargo delivery in international road communication based on main efficiency criteria for definite distance have been presented.

  12. Differential Rationality and Personal Development.

    Science.gov (United States)

    Fincher, Cameron

    This publication discusses differential rationality; it asserts that the development of institutions, professions, and individuals involves the differentiation of forms and styles of thinking and knowing that are, in various ways, idiosyncratic. Based on this understanding, differential rationality can be seen as a developmental construct that…

  13. Rationality problem for algebraic tori

    CERN Document Server

    Hoshi, Akinari

    2017-01-01

    The authors give the complete stably rational classification of algebraic tori of dimensions 4 and 5 over a field k. In particular, the stably rational classification of norm one tori whose Chevalley modules are of rank 4 and 5 is given. The authors show that there exist exactly 487 (resp. 7, resp. 216) stably rational (resp. not stably but retract rational, resp. not retract rational) algebraic tori of dimension 4, and there exist exactly 3051 (resp. 25, resp. 3003) stably rational (resp. not stably but retract rational, resp. not retract rational) algebraic tori of dimension 5. The authors make a procedure to compute a flabby resolution of a G-lattice effectively by using the computer algebra system GAP. Some algorithms may determine whether the flabby class of a G-lattice is invertible (resp. zero) or not. Using the algorithms, the suthors determine all the flabby and coflabby G-lattices of rank up to 6 and verify that they are stably permutation. The authors also show that the Krull-Schmidt theorem for G-...

  14. Product differentiation under bounded rationality

    NARCIS (Netherlands)

    Vermeulen, B.; Poutré, La J.A.; Kok, de A.G.; Pyka, A.; Handa, H.; Ishibuchi, H.; Ong, Y.-S.; Tan, K.-C.

    2015-01-01

    We study product differentiation equilibria and dynamics on the Salop circle under bounded rationality. Due to bounded rationality, firms tend to agglomerate in pairs. Upon adding a second tier of component suppliers, downstream assemblers may escape pairwise horizontal agglomeration. Moreover, we

  15. 'Ab initio' structure solution from electron diffraction data obtained by a combination of automated diffraction tomography and precession technique

    International Nuclear Information System (INIS)

    Mugnaioli, E.; Gorelik, T.; Kolb, U.

    2009-01-01

    Using a combination of our recently developed automated diffraction tomography (ADT) module with precession electron technique (PED), quasi-kinematical 3D diffraction data sets of an inorganic salt (BaSO 4 ) were collected. The lattice cell parameters and their orientation within the data sets were found automatically. The extracted intensities were used for 'ab initio' structure analysis by direct methods. The data set covered almost the complete set of possible symmetrically equivalent reflections for an orthorhombic structure. The structure solution in one step delivered all heavy (Ba, S) as well as light atoms (O). Results of the structure solution using direct methods, charge flipping and maximum entropy algorithms as well as structure refinement for three different 3D electron diffraction data sets were presented.

  16. Algorithm for Solution of Direct Kinematic Problem of Multi-sectional Manipulator with Parallel Structure

    Directory of Open Access Journals (Sweden)

    A. L. Lapikov

    2014-01-01

    Full Text Available The article is aimed at creating techniques to study multi-sectional manipulators with parallel structure. To solve this task the analysis in the field concerned was carried out to reveal both advantages and drawbacks of such executive mechanisms and main problems to be encountered in the course of research. The work shows that it is inefficient to create complete mathematical models of multisectional manipulators, which in the context of solving a direct kinematic problem are to derive a functional dependence of location and orientation of the end effector on all the generalized coordinates of the mechanism. The structure of multisectional manipulators was considered, where the sections are platform manipulators of parallel kinematics with six degrees of freedom. The paper offers an algorithm to define location and orientation of the end effector of the manipulator by means of iterative solution of analytical equation of the moving platform plane for each section. The equation for the unknown plane is derived using three points, which are attachment points of the moving platform joints. To define the values of joint coordinates a system of nine non-linear equations is completed. It is necessary to mention that for completion of the equation system are used the equations with the same type of non-linearity. The physical sense of all nine equations of the system is Euclidean distance between the points of the manipulator. The result of algorithm execution is a matrix of homogenous transformation for each section. The correlations describing transformations between adjoining sections of the manipulator are given. An example of the mechanism consisting of three sections is examined. The comparison of theoretical calculations with results obtained on a 3D-prototype is made. The next step of the work is to conduct research activities both in the field of dynamics of platform parallel kinematics manipulators with six degrees of freedom and in the

  17. Structural insights into the cubic-hexagonal phase transition kinetics of monoolein modulated by sucrose solutions.

    Science.gov (United States)

    Reese, Caleb W; Strango, Zachariah I; Dell, Zachary R; Tristram-Nagle, Stephanie; Harper, Paul E

    2015-04-14

    Using DSC (differential scanning calorimetry), we measure the kinetics of the cubic-HII phase transition of monoolein in bulk sucrose solutions. We find that the transition temperature is dramatically lowered, with each 1 mol kg(-1) of sucrose concentration dropping the transition by 20 °C. The kinetics of this transition also slow greatly with increasing sucrose concentration. For low sucrose concentrations, the kinetics are asymmetric, with the cooling (HII-cubic) transition taking twice as long as the heating (cubic-HII) transition. This asymmetry in transition times is reduced for higher sucrose concentrations. The cooling transition exhibits Avrami exponents in the range of 2 to 2.5 and the heating transition shows Avrami exponents ranging from 1 to 3. A classical Avrami interpretation would be that these processes occur via a one or two dimensional pathway with variable nucleation rates. A non-classical perspective would suggest that these exponents reflect the time dependence of pore formation (cooling) and destruction (heating). New density measurements of monoolein show that the currently accepted value is about 5% too low; this has substantial implications for electron density modeling. Structural calculations indicate that the head group area and lipid length in the cubic-HII transition shrink by about 12% and 4% respectively; this reduction is practically the same as that seen in a lipid with a very different molecular structure (rac-di-12:0 β-GlcDAG) that makes the same transition. Thermodynamic considerations suggest there is a hydration shell about one water molecule thick in front of the lipid head groups in both the cubic and HII phases.

  18. New era / new solutions: The role of alternative tariff structures in water supply projects.

    Science.gov (United States)

    Pinto, F Silva; Marques, R Cunha

    2017-12-01

    Water utilities face different challenges that may force them to seek prioritized objectives. When doing so, particular projects may have to be developed, being important to understand their impact on water tariffs, and thus, on customers. Such consequences may bear an increased relevance in cases stressed with, e.g., resource scarcity, poverty, and the need for infrastructure investments. The resulting cost and revenue variability demand a comprehensive study. If the first may require a stochastic modeling (in major cost components) in order to consider its inherent uncertainty, the second needs to be modeled following context-specific objectives set by the relevant stakeholders. The solutions achieved will likely promote distinct revenue sources, as well as diversified water tariff structures. A multi-objective optimization model (i.e., a Framework for Suitable Prices) is built to deal with those diversified requirements (e.g., stochastic energy costs, affordability, cost recovery, or administrative simplicity). The model is solved through achievement scalarizing functions with several weighting coefficients for a reference point, so as to provide a significant perception of possible revenue options (and their impact) to the decision makers. The proposed method is applied to a case study, Boa Vista Island in Cabo Verde, in which the background characteristics, namely water sources availability (e.g., the adoption of desalination technologies), economic development and other contextual factors were considered. The key role of tariff structure selection is displayed, instead of assuming it a priori, giving important insights regarding project feasibility. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. Heterologous expression and solution structure of defensin from lentil Lens culinaris

    Energy Technology Data Exchange (ETDEWEB)

    Shenkarev, Zakhar O. [Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Miklukho-Maklaya Str., 16/10, 117997 Moscow (Russian Federation); Gizatullina, Albina K. [Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Miklukho-Maklaya Str., 16/10, 117997 Moscow (Russian Federation); Moscow Institute of Physics and Technology (State University), Department of Physicochemical Biology and Biotechnology, Institutskii per., 9, 141700 Dolgoprudny, Moscow Region (Russian Federation); Finkina, Ekaterina I.; Alekseeva, Ekaterina A.; Balandin, Sergey V.; Mineev, Konstantin S. [Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Miklukho-Maklaya Str., 16/10, 117997 Moscow (Russian Federation); Arseniev, Alexander S. [Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Miklukho-Maklaya Str., 16/10, 117997 Moscow (Russian Federation); Moscow Institute of Physics and Technology (State University), Department of Physicochemical Biology and Biotechnology, Institutskii per., 9, 141700 Dolgoprudny, Moscow Region (Russian Federation); Ovchinnikova, Tatiana V., E-mail: ovch@ibch.ru [Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Miklukho-Maklaya Str., 16/10, 117997 Moscow (Russian Federation); Moscow Institute of Physics and Technology (State University), Department of Physicochemical Biology and Biotechnology, Institutskii per., 9, 141700 Dolgoprudny, Moscow Region (Russian Federation)

    2014-08-22

    Highlights: • Lentil defensin Lc-def and its {sup 15}N-labeled analog were overexpressed in E. coli. • Lc-def is active against fungi, but does not inhibit growth of G+ and G− bacteria. • Lc-def spatial structure involves triple-stranded β-sheet and α-helix (CSαβ motif). • Lc-def is able to bind to anionic lipid vesicles under low-salt conditions. • NMR data revealed significant μs–ms mobility in the loops 1 and 3 of Lc-def. - Abstract: A new defensin Lc-def, isolated from germinated seeds of the lentil Lens culinaris, has molecular mass 5440.4 Da and consists of 47 amino acid residues. Lc-def and its {sup 15}N-labeled analog were overexpressed in Escherichia coli. Antimicrobial activity of the recombinant protein was examined, and its spatial structure, dynamics, and interaction with lipid vesicles were studied by NMR spectroscopy. It was shown that Lc-def is active against fungi, but does not inhibit the growth of Gram-positive and Gram-negative bacteria. The peptide is monomeric in aqueous solution and contains one α-helix and triple-stranded β-sheet, which form cysteine-stabilized αβ motif (CSαβ) previously found in other plant defensins. The sterically neighboring loop1 and loop3 protrude from the defensin core and demonstrate significant mobility on the μs–ms timescale. Lc-def does not bind to the zwitterionic lipid (POPC) vesicles but interacts with the partially anionic (POPC/DOPG, 7:3) membranes under low-salt conditions. The Lc-def antifungal activity might be mediated through electrostatic interaction with anionic lipid components of fungal membranes.

  20. Heterologous expression and solution structure of defensin from lentil Lens culinaris

    International Nuclear Information System (INIS)

    Shenkarev, Zakhar O.; Gizatullina, Albina K.; Finkina, Ekaterina I.; Alekseeva, Ekaterina A.; Balandin, Sergey V.; Mineev, Konstantin S.; Arseniev, Alexander S.; Ovchinnikova, Tatiana V.

    2014-01-01

    Highlights: • Lentil defensin Lc-def and its 15 N-labeled analog were overexpressed in E. coli. • Lc-def is active against fungi, but does not inhibit growth of G+ and G− bacteria. • Lc-def spatial structure involves triple-stranded β-sheet and α-helix (CSαβ motif). • Lc-def is able to bind to anionic lipid vesicles under low-salt conditions. • NMR data revealed significant μs–ms mobility in the loops 1 and 3 of Lc-def. - Abstract: A new defensin Lc-def, isolated from germinated seeds of the lentil Lens culinaris, has molecular mass 5440.4 Da and consists of 47 amino acid residues. Lc-def and its 15 N-labeled analog were overexpressed in Escherichia coli. Antimicrobial activity of the recombinant protein was examined, and its spatial structure, dynamics, and interaction with lipid vesicles were studied by NMR spectroscopy. It was shown that Lc-def is active against fungi, but does not inhibit the growth of Gram-positive and Gram-negative bacteria. The peptide is monomeric in aqueous solution and contains one α-helix and triple-stranded β-sheet, which form cysteine-stabilized αβ motif (CSαβ) previously found in other plant defensins. The sterically neighboring loop1 and loop3 protrude from the defensin core and demonstrate significant mobility on the μs–ms timescale. Lc-def does not bind to the zwitterionic lipid (POPC) vesicles but interacts with the partially anionic (POPC/DOPG, 7:3) membranes under low-salt conditions. The Lc-def antifungal activity might be mediated through electrostatic interaction with anionic lipid components of fungal membranes